1-methyl-1H-1,2,4-triazole

• ChemBase ID: 28681
• Molecular Formular: C3H5N3
• Molecular Mass: 83.0919
• Monoisotopic Mass: 83.04834718
• SMILES: n1(C)ncnc1
• Canonical SMILES: Cn1cncn1
• InChI: InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3
• InChIKey: MWZDIEIXRBWPLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 1-methyl-1,2,4-triazole
• Synonyms: 1-Methyl-1,2,4-triazole; 1-Methyl-1H-1,2,4-triazole; 1-Methyltriazole; 1-methyl-1H-1,2,4-triazole; 1-Methyl-1,2,4-triazole; 1-甲基-1,2,4-三唑

Database IDs

• CAS Number: 6086-21-1
• EC Number: 000-000-0
• MDL Number: MFCD01076192
• Beilstein Number: 106245
• PubChem SID: 160991988
• PubChem CID: 22459

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.28567687
• LogD (pH = 7.4): -0.28541708
• Log P: -0.28541377
• Molar Refractivity: 34.1355 cm^3
• Polarizability: 8.043647 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale-Yellow Liquid
• Melting Point: 16
• Boiling Point: 177-178°C; 177-178°C
• Flash Point: 81°C(177°F)
• Density: 1.10
• Refractive Index: 1.4705
• Hydrophobicity(logP): -0.257

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%; 99%

DETAILS

Toronto Research Chemicals - M330779

An azole compound used for binding affinity with various cytochrome P 450 (CYP) proteins.

REFERENCES

• Schenkman, J., et al.: Pharmacol. Ther., 12, 43 (1981)
• Gotoh, O., et al.: J. Biol. Chem., 267, 83 (1981)
• Yoshida, Y., et al.: J. Biochem., 122, 1122 (1981)
• Hansch, C., et al.: Drug. Metab. Rev., 36, 105 (2004)