2-(5-chloro-1H-1,2,4-triazol-3-yl)benzoic acid

• ChemBase ID: 60277
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: n1c(n[nH]c1Cl)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1c1n[nH]c(n1)Cl
• InChI: InChI=1S/C9H6ClN3O2/c10-9-11-7(12-13-9)5-3-1-2-4-6(5)8(14)15/h1-4H,(H,14,15)(H,11,12,13)
• InChIKey: QBDVXAISXBSKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,2,4-triazol-3-yl)benzoic acid
• IUPAC Traditional name: 2-(5-chloro-1H-1,2,4-triazol-3-yl)benzoic acid
• Synonyms: 2-(5-Chloro-1H-1,2,4-triazol-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD18783087
• PubChem SID: 162026018
• PubChem CID: 52897375

CALCULATED PROPERTIES

• Acid pKa: 3.067839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07131466
• LogD (pH = 7.4): -1.4174604
• Log P: 2.4840426
• Molar Refractivity: 66.6127 cm^3
• Polarizability: 20.90301 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false