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

• ChemBase ID: 116631
• Molecular Formular: C9H8BrN5O
• Molecular Mass: 282.09672
• Monoisotopic Mass: 280.9912219
• SMILES: c1(n(nnc1C(=O)N)c1ccc(cc1)Br)N
• Canonical SMILES: NC(=O)c1nnn(c1N)c1ccc(cc1)Br
• InChI: InChI=1S/C9H8BrN5O/c10-5-1-3-6(4-2-5)15-8(11)7(9(12)16)13-14-15/h1-4H,11H2,(H2,12,16)
• InChIKey: PYCFNTNZKIKTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09796206
• PubChem SID: 162102323
• PubChem CID: 16423651

CALCULATED PROPERTIES

• Acid pKa: 13.046328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5937955
• LogD (pH = 7.4): 1.5937977
• Log P: 1.5937967
• Molar Refractivity: 63.0596 cm^3
• Polarizability: 23.43624 Å^3
• Polar Surface Area: 99.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.314

Product Information

• Purity: 95+%