5-(4-bromophenyl)-4H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 803233
• Molecular Formular: C9H6BrN3O2
• Molecular Mass: 268.06684
• Monoisotopic Mass: 266.96433845
• SMILES: n1nc([nH]c1c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)c1nnc([nH]1)C(=O)O
• InChI: InChI=1S/C9H6BrN3O2/c10-6-3-1-5(2-4-6)7-11-8(9(14)15)13-12-7/h1-4H,(H,14,15)(H,11,12,13)
• InChIKey: GZFQWKAGMQOEHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-bromophenyl)-4H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-(4-BROMOPHENYL)-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.106978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.62020075
• LogD (pH = 7.4): -1.4564308
• Log P: 1.7229748
• Molar Refractivity: 68.6868 cm^3
• Polarizability: 21.82237 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%