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

• ChemBase ID: 259929
• Molecular Formular: C3H8Cl2N4
• Molecular Mass: 171.02842
• Monoisotopic Mass: 170.01260164
• SMILES: n1c([nH]cn1)CN.Cl.Cl
• Canonical SMILES: NCc1[nH]cnn1.Cl.Cl
• InChI: InChI=1S/C3H6N4.2ClH/c4-1-3-5-2-6-7-3;;/h2H,1,4H2,(H,5,6,7);2*1H
• InChIKey: SSGPQIXSDRLDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-1,2,4-triazol-3-ylmethanamine dihydrochloride
• IUPAC Traditional name: 4H-1,2,4-triazol-3-ylmethanamine dihydrochloride
• Synonyms: 4H-1,2,4-triazol-3-ylmethanamine dihydrochloride

Database IDs

• MDL Number: MFCD11506345
• PubChem SID: 164315839
• PubChem CID: 45791466

CALCULATED PROPERTIES

• Acid pKa: 9.702581
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2438273
• LogD (pH = 7.4): -2.5692134
• Log P: -2.0799415
• Molar Refractivity: 27.0294 cm^3
• Polarizability: 9.655481 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -2.094

Product Information

• Purity: 95%