1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 277828
• Molecular Formular: C10H6F3N3O2
• Molecular Mass: 257.1687496
• Monoisotopic Mass: 257.04121111
• SMILES: c1(nnn(c1)c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H6F3N3O2/c11-10(12,13)6-2-1-3-7(4-6)16-5-8(9(17)18)14-15-16/h1-5H,(H,17,18)
• InChIKey: BWGYSLOUFDNBHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD10696377
• PubChem SID: 164333738
• PubChem CID: 13900185

CALCULATED PROPERTIES

• Acid pKa: 3.0164382
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.15179017
• LogD (pH = 7.4): -0.8731523
• Log P: 2.5994701
• Molar Refractivity: 55.6346 cm^3
• Polarizability: 20.215984 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%; 98%