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| Other Sizes |
| Targets |
1,2,4-Triazole is present in a large variety of fungicides as a C14-demethylase inhibitor (CYP51 inhibitor). CYP51 is a cytochrome P450 enzyme essential for ergosterol biosynthesis in fungi. The compound also serves as a scaffold for the design and preparation of ghrelin receptor ligand antagonists, such as JMV 2959. Beyond these targets, it is used as a ligand in coordination chemistry for the formation of metal-organic frameworks (MOFs).
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| ln Vitro |
protein digestion by enzymes. utilized to create media for microbial cultivation. Peptone has been dried at a minimum temperature of 140°C and heated to at least 80°C for one hour, with a minimum of 30 minutes at 105°C. Keep in a dry, cold environment.
In vitro, 1,2,4-triazole is utilized as a biochemical reagent and synthetic building block. As a CYP51 inhibitor scaffold, triazole derivatives enable 4- to 256-fold potency gains over fluconazole in antifungal assays. The compound is also employed in the synthesis of ghrelin receptor antagonists for in vitro receptor binding and functional studies. Additionally, it serves as a ligand in the formation of triazolate metal-organic frameworks, which are characterized for gas adsorption properties in vitro. |
| ln Vivo |
In vivo data for 1,2,4-triazole as a standalone compound are not extensively documented, as it is primarily a synthetic intermediate and building block rather than a directly administered therapeutic agent. However, its derivatives, particularly azole antifungals, are widely used in vivo for the treatment of fungal infections. The compound's in vivo relevance is indirect, through the biological activities of the final pharmaceutical compounds derived from it.
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| Enzyme Assay |
For in vitro enzyme binding studies, 1,2,4-triazole can be evaluated as a ligand for CYP51 inhibition. Standard assays involve incubating the compound with recombinant CYP51 enzyme and measuring the binding affinity using spectral methods or competitive inhibition with a known substrate. The compound's pKa of 10.3 enables precise proton-transfer equilibria in these assays. For metal-organic framework studies, the compound is combined with metal ions to form triazolate frameworks, which are then characterized for CO₂/CH₄ selectivity.
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| Cell Assay |
For in vitro cell-based assays, 1,2,4-triazole derivatives are evaluated for antifungal activity against fungal cell lines such as Candida albicans or Aspergillus fumigatus. Cells are cultured in appropriate media and treated with the compound at various concentrations (typically 0.1-100 µM) for 24-48 hours. Antifungal activity is assessed by measuring minimum inhibitory concentration (MIC) using broth microdilution methods. Cytotoxicity against mammalian cell lines may also be evaluated.
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| Animal Protocol |
In vivo animal studies using 1,2,4-triazole are conducted on the final drug compounds synthesized from it, not on the parent heterocycle itself. For azole antifungals derived from this scaffold, efficacy studies are typically performed in mouse models of fungal infection. Standard in vivo protocols involve administration to rodents via oral gavage or intravenous injection, with measurement of fungal burden in target organs and assessment of survival rates.
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| ADME/Pharmacokinetics |
Absorption, Distribution and Excretion
Following a single oral administration of 1 mg/kg body weight ((14)C-labeled test substance) to male rats (strain not specified), approximately 100% of the (14)C activity was absorbed via the digestive tract. Eight hours after a single intravenous injection of 1 mg/kg body weight ((14)C-labeled test substance) to male rats (strain not specified), approximately 50% of the radioactivity was detectable in the animal (excluding the gastrointestinal tract). Approximately 1.5% of the administered activity was detectable 3 days after administration, and after 6 days, the (14)C activity could not be measured further (limit of detection 0.3%). Approximately 0.1% of the (14)C activity was exhaled within 30 hours following a single oral or intravenous injection of 1 mg/kg body weight ((14)C-labeled test substance) to male rats (strain not specified). 1H-1,2,4-triazole (14)C-labeled substances were administered orally (dose: 1 mg/kg body weight) or intravenously (dose: 0.1, 1, 10, 100 mg/kg body weight) to male rats. Within 48 hours following a single administration, 92-94% of the (14)C-activity was excreted in the urine and 3-5% in the feces, regardless of whether the substance was administered orally or intravenously. For more complete data on the absorption, distribution, and excretion of 1H-1,2,4-triazoles (6 in total), please visit the HSDB records page. Pharmacokinetic properties of 1,2,4-triazole as a standalone compound are not well-characterized. The compound has a molecular weight of 69.07 g/mol and is highly water-soluble (125 g/100 mL at 20°C). Its pKa is 10.3 (aqueous). The compound's small size and high polarity suggest rapid renal clearance and limited oral bioavailability. Empirical pharmacokinetic data for the parent compound are not available in the public literature. |
| Toxicity/Toxicokinetics |
Non-Human Toxicity Values
Oral LD50 in rats: 1750 mg/kg Oral LD50 in rats: 1650 mg/kg body weight Dermal LD50 in male rats: 4200 mg/kg body weight Dermal LD50 in female rats: 3129 mg/kg body weight Oral LD50 in mice: 1350 mg/kg 1,2,4-Triazole is classified as a hazardous substance. It is a white crystalline solid with a melting point of 120-121°C and a boiling point of 260°C. The compound may cause skin and eye irritation. Specific LD₅₀ values and acute toxicity classifications are available from safety data sheets. Standard laboratory safety practices should be followed, including the use of personal protective equipment and working in a well-ventilated area. The compound is for research use only. |
| Additional Infomation |
1H-1,2,4-triazole is a 1,2,4-triazole. It is a tautomer of 3H-1,2,4-triazole and 4H-1,2,4-triazole.
1,2,4-Triazole (CAS 288-88-0) is primarily a research-grade chemical intermediate and building block, not an FDA-approved pharmaceutical drug. Its primary applications are in the synthesis of azole antifungals (as CYP51 inhibitors), ghrelin receptor antagonists, and metal-organic frameworks. The compound exists predominantly as the 1H-tautomer. No clinical trials or approved indications exist for the parent compound. It is intended for laboratory research use only. |
| Molecular Formula |
C2H3N3
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|---|---|
| Molecular Weight |
69.07
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| Exact Mass |
69.032
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| CAS # |
288-88-0
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| Related CAS # |
1,2,4-Triazole sodium;41253-21-8;1,2,4-Triazole-13C2,15N3;1261170-82-4;1,2,4-Triazole-d3;43088-92-2
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| PubChem CID |
9257
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| Appearance |
Needles from benzene/ethanol
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
260.0±9.0 °C at 760 mmHg
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| Melting Point |
120-121 °C
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| Flash Point |
139.1±11.7 °C
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| Vapour Pressure |
0.0±0.5 mmHg at 25°C
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| Index of Refraction |
1.535
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| LogP |
-0.58
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
5
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| Complexity |
28.1
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| Defined Atom Stereocenter Count |
0
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| SMILES |
N1([H])C([H])=NC([H])=N1
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| InChi Key |
NSPMIYGKQJPBQR-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
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| Chemical Name |
1H-1,2,4-triazole
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 14.4781 mL | 72.3903 mL | 144.7807 mL | |
| 5 mM | 2.8956 mL | 14.4781 mL | 28.9561 mL | |
| 10 mM | 1.4478 mL | 7.2390 mL | 14.4781 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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