1H-1,2,3-triazol-4-ylmethanamine

• ChemBase ID: 286044
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: n1nc(c[nH]1)CN
• Canonical SMILES: NCc1c[nH]nn1
• InChI: InChI=1S/C3H6N4/c4-1-3-2-5-7-6-3/h2H,1,4H2,(H,5,6,7)
• InChIKey: HKFJQCFGHPMXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2,3-triazol-4-ylmethanamine; (1H-1,2,3-triazol-5-yl)methanamine
• IUPAC Traditional name: 1H-1,2,3-triazol-4-ylmethanamine; 3H-1,2,3-triazol-4-ylmethanamine
• Synonyms: 1H-1,2,3-triazol-4-ylmethanamine; (1H-1,2,3-triazol-5-yl)methanamine

Database IDs

• CAS Number: 118724-05-3
• MDL Number: MFCD09701416
• PubChem SID: 180671575
• PubChem CID: 14359226

CALCULATED PROPERTIES

• Acid pKa: 8.782154
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7331638
• LogD (pH = 7.4): -2.1473765
• Log P: -1.7281711
• Molar Refractivity: 26.4533 cm^3
• Polarizability: 9.65048 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): -1.234

Product Information

• Purity: 95%; 98%