8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid

• ChemBase ID: 264195
• Molecular Formular: C8H3ClF3N3O2
• Molecular Mass: 265.5765296
• Monoisotopic Mass: 264.98658869
• SMILES: n12c(nnc1c(cc(c2)C(F)(F)F)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nnc2n1cc(cc2Cl)C(F)(F)F
• InChI: InChI=1S/C8H3ClF3N3O2/c9-4-1-3(8(10,11)12)2-15-5(4)13-14-6(15)7(16)17/h1-2H,(H,16,17)
• InChIKey: HXOYYMZWOQXOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid
• IUPAC Traditional name: 8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylic acid
• Synonyms: 8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD13196276
• PubChem SID: 164320105
• PubChem CID: 45792514

CALCULATED PROPERTIES

• Acid pKa: 3.0648584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0880444
• LogD (pH = 7.4): -2.1504014
• Log P: 1.3161187
• Molar Refractivity: 53.6645 cm^3
• Polarizability: 18.404606 Å^3
• Polar Surface Area: 67.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.181

Product Information

• Purity: 95%