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

• ChemBase ID: 80688
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(c2ccc(cc2)C(=O)O)ncnc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,(H,13,14)
• InChIKey: FOMQQGKCPYKKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 162848-16-0
• MDL Number: MFCD02682060
• PubChem SID: 162067808
• PubChem CID: 736531

CALCULATED PROPERTIES

• Acid pKa: 4.5584555
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0416523
• LogD (pH = 7.4): -1.7318356
• Log P: 1.0301276
• Molar Refractivity: 50.85 cm^3
• Polarizability: 18.868057 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%