5-(aminomethyl)-1H-1,2,4-triazol-3-amine hydrochloride

• ChemBase ID: 120839
• Molecular Formular: C3H8ClN5
• Molecular Mass: 149.58212
• Monoisotopic Mass: 149.04682296
• SMILES: n1c(n[nH]c1CN)N.Cl
• Canonical SMILES: NCc1[nH]nc(n1)N.Cl
• InChI: InChI=1S/C3H7N5.ClH/c4-1-2-6-3(5)8-7-2;/h1,4H2,(H3,5,6,7,8);1H
• InChIKey: QLCNXRNCRBCZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)-1H-1,2,4-triazol-3-amine hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)-1H-1,2,4-triazol-3-amine hydrochloride
• Synonyms: 5-(aminomethyl)-1H-1,2,4-triazol-3-amine hydrochloride

Database IDs

• MDL Number: MFCD19691792
• PubChem SID: 162215192
• PubChem CID: 56763135

CALCULATED PROPERTIES

• Acid pKa: 12.430582
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7223053
• LogD (pH = 7.4): -2.0278332
• Log P: -1.3602948
• Molar Refractivity: 31.3663 cm^3
• Polarizability: 10.804718 Å^3
• Polar Surface Area: 93.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276 - 278°C
• Hydrophobicity(logP): -1.537

Product Information

• Purity: 95%
• Salt Data: HCl