8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid

• ChemBase ID: 264019
• Molecular Formular: C8H4F3N3O2
• Molecular Mass: 231.1314696
• Monoisotopic Mass: 231.02556104
• SMILES: n12c(nnc1c(C(F)(F)F)ccc2)C(=O)O
• Canonical SMILES: OC(=O)c1nnc2n1cccc2C(F)(F)F
• InChI: InChI=1S/C8H4F3N3O2/c9-8(10,11)4-2-1-3-14-5(4)12-13-6(14)7(15)16/h1-3H,(H,15,16)
• InChIKey: NAACNNGKHMVFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid
• Synonyms: 8-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196233
• PubChem SID: 164319929
• PubChem CID: 45792477

CALCULATED PROPERTIES

• Acid pKa: 3.0599477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6965555
• LogD (pH = 7.4): -2.7550972
• Log P: 0.71207404
• Molar Refractivity: 48.8597 cm^3
• Polarizability: 16.356874 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.468

Product Information

• Purity: 95%