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

• ChemBase ID: 281341
• Molecular Formular: C9H6FN3O2
• Molecular Mass: 207.1612432
• Monoisotopic Mass: 207.04440467
• SMILES: n1(c2c(cc(C(=O)O)cc2)F)ncnc1
• Canonical SMILES: Fc1cc(ccc1n1cncn1)C(=O)O
• InChI: InChI=1S/C9H6FN3O2/c10-7-3-6(9(14)15)1-2-8(7)13-5-11-4-12-13/h1-5H,(H,14,15)
• InChIKey: FYAPQLBJDAVMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156563
• PubChem SID: 180666872
• PubChem CID: 28604576

CALCULATED PROPERTIES

• Acid pKa: 4.2579374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09305961
• LogD (pH = 7.4): -1.8217198
• Log P: 1.1728295
• Molar Refractivity: 51.0664 cm^3
• Polarizability: 18.632679 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 1.186

Product Information

• Purity: 95%