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

• ChemBase ID: 232005
• Molecular Formular: C7H3ClF3N3S
• Molecular Mass: 253.6320296
• Monoisotopic Mass: 252.96883045
• SMILES: n12c(nnc2S)c(cc(c1)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cn2c1nnc2S)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3N3S/c8-4-1-3(7(9,10)11)2-14-5(4)12-13-6(14)15/h1-2H,(H,13,15)
• InChIKey: OFZTXHRIINHBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04610459
• PubChem SID: 164287915
• PubChem CID: 2453596

CALCULATED PROPERTIES

• Acid pKa: 6.4220796
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0112953
• LogD (pH = 7.4): 1.1694012
• Log P: 2.058448
• Molar Refractivity: 54.4142 cm^3
• Polarizability: 18.8395 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.558

Product Information

• Purity: 95%