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

• ChemBase ID: 247902
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: c1(nnc[nH]1)C(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1nnc[nH]1)c1ccccc1.Cl
• InChI: InChI=1S/C9H10N4.ClH/c10-8(9-11-6-12-13-9)7-4-2-1-3-5-7;/h1-6,8H,10H2,(H,11,12,13);1H
• InChIKey: DABFFDNQUGVZSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl(4H-1,2,4-triazol-3-yl)methanamine hydrochloride
• IUPAC Traditional name: phenyl(4H-1,2,4-triazol-3-yl)methanamine hydrochloride
• Synonyms: phenyl(4H-1,2,4-triazol-3-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 164303812
• PubChem CID: 71758333

CALCULATED PROPERTIES

• Acid pKa: 9.478893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9641863
• LogD (pH = 7.4): -0.36381862
• Log P: -0.14367908
• Molar Refractivity: 51.3873 cm^3
• Polarizability: 19.217371 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 277 - 279°C
• Hydrophobicity(logP): -0.596

Product Information

• Purity: 95%