1-[5-(trifluoromethyl)pyridin-2-yl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 266950
• Molecular Formular: C9H5F3N4O2
• Molecular Mass: 258.1568096
• Monoisotopic Mass: 258.03646008
• SMILES: n1(nnc(c1)C(=O)O)c1ncc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)c1nnn(c1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C9H5F3N4O2/c10-9(11,12)5-1-2-7(13-3-5)16-4-6(8(17)18)14-15-16/h1-4H,(H,17,18)
• InChIKey: CHQOCWBUIXLXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(trifluoromethyl)pyridin-2-yl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[5-(trifluoromethyl)pyridin-2-yl]-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[5-(trifluoromethyl)pyridin-2-yl]-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16547530
• PubChem SID: 164322860
• PubChem CID: 47002881

CALCULATED PROPERTIES

• Acid pKa: 3.014137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.47393155
• LogD (pH = 7.4): -1.4967026
• Log P: 1.9762553
• Molar Refractivity: 53.7912 cm^3
• Polarizability: 18.881449 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.699

Product Information

• Purity: 95%