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

• ChemBase ID: 30750
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1c([nH]nc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1ncn[nH]1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-6(4-7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12)
• InChIKey: SCWSKIDSSDPELO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-5-yl)benzoic acid
• IUPAC Traditional name: 3-(2H-1,2,4-triazol-3-yl)benzoic acid
• Synonyms: 3-(2H-[1,2,4]Triazol-3-yl)-benzoic acid; 3-(1H-1,2,4-triazol-5-yl)benzoic acid

Database IDs

• CAS Number: 876715-37-6
• MDL Number: MFCD07643205; MFCD20502466
• PubChem SID: 160994057
• PubChem CID: 6484108

CALCULATED PROPERTIES

• Acid pKa: 3.9282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.31071576
• LogD (pH = 7.4): -1.9789578
• Log P: 1.1891729
• Molar Refractivity: 61.2773 cm^3
• Polarizability: 18.86683 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.649

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%