1H-1,2,4-triazol-5-ylmethanamine

• ChemBase ID: 254702
• Molecular Formular: C3H6N4
• Molecular Mass: 98.10654
• Monoisotopic Mass: 98.05924621
• SMILES: n1c([nH]cn1)CN
• Canonical SMILES: NCc1nnc[nH]1
• InChI: InChI=1S/C3H6N4/c4-1-3-5-2-6-7-3/h2H,1,4H2,(H,5,6,7)
• InChIKey: LEPSDPCROOMBQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58502-29-7
• MDL Number: MFCD06410878
• PubChem SID: 164310612
• PubChem CID: 427860

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 8.807736
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8740437
• LogD (pH = 7.4): -1.2277086
• Log P: -1.0044425
• Molar Refractivity: 26.9036 cm^3
• Polarizability: 9.646827 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -2.094

Product Information

• Purity: 95%; 98%