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

• ChemBase ID: 287952
• Molecular Formular: C3H5N3
• Molecular Mass: 83.0919
• Monoisotopic Mass: 83.04834718
• SMILES: Cc1c[nH]nn1
• Canonical SMILES: Cc1c[nH]nn1
• InChI: InChI=1S/C3H5N3/c1-3-2-4-6-5-3/h2H,1H3,(H,4,5,6)
• InChIKey: GVSNQMFKEPBIOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27808-16-8
• PubChem SID: 180673483
• PubChem CID: 12933420

CALCULATED PROPERTIES

• Acid pKa: 10.318584
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.02791047
• LogD (pH = 7.4): 0.027404409
• Log P: 0.027924135
• Molar Refractivity: 22.6939 cm^3
• Polarizability: 8.052788 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%