5-amino-1-[(4-bromophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 44090
• Molecular Formular: C10H10BrN5O
• Molecular Mass: 296.1233
• Monoisotopic Mass: 295.00687197
• SMILES: c1(c(n(nn1)Cc1ccc(Br)cc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1nnn(c1N)Cc1ccc(cc1)Br
• InChI: InChI=1S/C10H10BrN5O/c11-7-3-1-6(2-4-7)5-16-9(12)8(10(13)17)14-15-16/h1-4H,5,12H2,(H2,13,17)
• InChIKey: LQCVEULUACPRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1-[(4-bromophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 5-amino-1-[(4-bromophenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 5-Amino-1-(4-bromobenzyl)-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD07698597
• PubChem SID: 162048853
• PubChem CID: 7062396

CALCULATED PROPERTIES

• Acid pKa: 13.134458
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6603092
• LogD (pH = 7.4): 1.6603122
• Log P: 1.6603115
• Molar Refractivity: 78.2139 cm^3
• Polarizability: 24.563822 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 °C; 234°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%