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

• ChemBase ID: 17632
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(n2cnnc2)ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-5-10-11-6-12/h1-6H,(H,13,14)
• InChIKey: QCNDLFQKKMPZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 4-(1,2,4-triazol-4-yl)benzoic acid
• Synonyms: 4-[1,2,4]Triazol-4-yl-benzoic acid; 4-(4H-1,2,4-triazol-4-yl)benzoic acid

Database IDs

• CAS Number: 157069-48-2
• MDL Number: MFCD06654839
• PubChem SID: 160980939
• PubChem CID: 3163581

CALCULATED PROPERTIES

• Acid pKa: 4.6328607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48905078
• LogD (pH = 7.4): -2.2660232
• Log P: 0.43354157
• Molar Refractivity: 61.4788 cm^3
• Polarizability: 18.879223 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.298
• Hydrophobicity(logP): 0.795

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%