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

• ChemBase ID: 17569
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: c1(cc(n2cnnc2)ccc1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(ccc1Cl)n1cnnc1
• InChI: InChI=1S/C9H6ClN3O2/c10-8-2-1-6(3-7(8)9(14)15)13-4-11-12-5-13/h1-5H,(H,14,15)
• InChIKey: MYPYOBGBVHWJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(4H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(1,2,4-triazol-4-yl)benzoic acid
• Synonyms: 2-Chloro-5-[1,2,4]triazol-4-yl-benzoic acid; 2-chloro-5-(4H-1,2,4-triazol-4-yl)benzoic acid

Database IDs

• CAS Number: 842977-25-7
• MDL Number: MFCD07186506
• PubChem SID: 160980876
• PubChem CID: 3163391

CALCULATED PROPERTIES

• Acid pKa: 2.9874916
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5528467
• LogD (pH = 7.4): -3.6386623
• Log P: -0.36610004
• Molar Refractivity: 66.2836 cm^3
• Polarizability: 20.815317 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