[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride

• ChemBase ID: 268353
• Molecular Formular: C9H10BrClN4
• Molecular Mass: 289.5595
• Monoisotopic Mass: 287.97773602
• SMILES: n1c(n[nH]c1CN)c1ccc(cc1)Br.Cl
• Canonical SMILES: NCc1[nH]nc(n1)c1ccc(cc1)Br.Cl
• InChI: InChI=1S/C9H9BrN4.ClH/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9;/h1-4H,5,11H2,(H,12,13,14);1H
• InChIKey: NGCSVHKYOODXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16622093
• PubChem SID: 164324263
• PubChem CID: 47003289

CALCULATED PROPERTIES

• Acid pKa: 11.201211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33252278
• LogD (pH = 7.4): 1.3939234
• Log P: 2.0631647
• Molar Refractivity: 69.7538 cm^3
• Polarizability: 22.65412 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%