2-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-thiazole

• ChemBase ID: 523205
• Molecular Formular: C10H5F3N4S
• Molecular Mass: 270.2337096
• Monoisotopic Mass: 270.01870184
• SMILES: n12c(nnc2ccc(c1)C(F)(F)F)c1nccs1
• Canonical SMILES: FC(c1ccc2n(c1)c(nn2)c1nccs1)(F)F
• InChI: InChI=1S/C10H5F3N4S/c11-10(12,13)6-1-2-7-15-16-8(17(7)5-6)9-14-3-4-18-9/h1-5H
• InChIKey: ZMSZNQMBKHGNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-thiazole
• IUPAC Traditional name: 2-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-1,3-thiazole
• Synonyms: 3-(1,3-thiazol-2-yl)-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.738022
• LogD (pH = 7.4): 1.7380538
• Log P: 1.7380542
• Molar Refractivity: 82.4017 cm^3
• Polarizability: 21.16904 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.59
• LOG S: -2.53
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 2