(1H-1,2,3-triazol-4-yl)methanamine hydrochloride

• ChemBase ID: 811171
• Molecular Formular: C3H7ClN4
• Molecular Mass: 134.56748
• Monoisotopic Mass: 134.03592392
• SMILES: Cl.NCc1nn[nH]c1
• Canonical SMILES: NCc1c[nH]nn1.Cl
• InChI: InChI=1S/C3H6N4.ClH/c4-1-3-2-5-7-6-3;/h2H,1,4H2,(H,5,6,7);1H
• InChIKey: OEEMEPMSCVBCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,2,3-triazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: 1H-1,2,3-triazol-4-ylmethanamine hydrochloride
• Synonyms: 1H-[1,2,3]TRIAZOL-4-YLMETHYLAMINE HCL

Database IDs

• CAS Number: 1009101-70-5

CALCULATED PROPERTIES

• Acid pKa: 8.928447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.471376
• LogD (pH = 7.4): -1.8250384
• Log P: -1.3612903
• Molar Refractivity: 26.0536 cm^3
• Polarizability: 9.650623 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%