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

• ChemBase ID: 44655
• Molecular Formular: C3H5N3
• Molecular Mass: 83.0919
• Monoisotopic Mass: 83.04834718
• SMILES: n1c(n[nH]c1)C
• Canonical SMILES: Cc1n[nH]cn1
• InChI: InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)
• InChIKey: PZKFSRWSQOQYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-methyl-1H-1,2,4-triazole
• Synonyms: 3-Methyl-1H-1,2,4-triazole

Database IDs

• CAS Number: 6937-03-7; 7170-01-6
• MDL Number: MFCD09859189; MFCD00233931
• PubChem SID: 162049418
• PubChem CID: 305560

CALCULATED PROPERTIES

• Acid pKa: 10.2159605
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11937382
• LogD (pH = 7.4): 0.1190514
• Log P: 0.11970616
• Molar Refractivity: 23.5439 cm^3
• Polarizability: 8.044694 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C; 94 - 96 °C; 94-96°C
• Hydrophobicity(logP): -0.012

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%