5-bromo-2-(4H-1,2,4-triazol-4-yl)benzoic acid

• ChemBase ID: 28524
• Molecular Formular: C9H6BrN3O2
• Molecular Mass: 268.06684
• Monoisotopic Mass: 266.96433845
• SMILES: c1(c(n2cnnc2)ccc(c1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(c(c1)C(=O)O)n1cnnc1
• InChI: InChI=1S/C9H6BrN3O2/c10-6-1-2-8(7(3-6)9(14)15)13-4-11-12-5-13/h1-5H,(H,14,15)
• InChIKey: SEABJYCPLXQFDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(4H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 5-bromo-2-(1,2,4-triazol-4-yl)benzoic acid
• Synonyms: 5-Bromo-2-(4H-1,2,4-triazol-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD09972033
• PubChem SID: 160991831
• PubChem CID: 20565878

CALCULATED PROPERTIES

• Acid pKa: 3.424985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8371367
• LogD (pH = 7.4): -3.2597075
• Log P: 0.063622884
• Molar Refractivity: 69.1016 cm^3
• Polarizability: 21.812006 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false