(3-phenyl-1H-1,2,4-triazol-5-yl)methanamine hydrochloride

• ChemBase ID: 265854
• Molecular Formular: C9H11ClN4
• Molecular Mass: 210.66344
• Monoisotopic Mass: 210.06722405
• SMILES: n1c(n[nH]c1CN)c1ccccc1.Cl
• Canonical SMILES: NCc1[nH]nc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C9H10N4.ClH/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7;/h1-5H,6,10H2,(H,11,12,13);1H
• InChIKey: QHLKYMIYCFIAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-phenyl-2H-1,2,4-triazol-3-yl)methanamine hydrochloride
• Synonyms: (3-phenyl-1H-1,2,4-triazol-5-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD14705866
• PubChem SID: 164321764
• PubChem CID: 47002533

CALCULATED PROPERTIES

• Acid pKa: 11.206896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1042889
• LogD (pH = 7.4): 0.6221596
• Log P: 1.2914189
• Molar Refractivity: 62.131 cm^3
• Polarizability: 19.900934 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.769

Product Information

• Purity: 95%