2-(4-fluorophenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 259779
• Molecular Formular: C10H8FN3O2
• Molecular Mass: 221.1878232
• Monoisotopic Mass: 221.06005473
• SMILES: n1(nc(c(n1)C)C(=O)O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(n1)C)C(=O)O
• InChI: InChI=1S/C10H8FN3O2/c1-6-9(10(15)16)13-14(12-6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
• InChIKey: KCRVIJNGPBZBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenyl)-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 2-(4-fluorophenyl)-5-methyl-2H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD00974813
• PubChem SID: 164315689
• PubChem CID: 1476854

CALCULATED PROPERTIES

• Acid pKa: 2.795335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2341408
• LogD (pH = 7.4): -2.204036
• Log P: 1.4281
• Molar Refractivity: 65.3597 cm^3
• Polarizability: 20.375647 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.482

Product Information

• Purity: 95%