5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 483158
• Molecular Formular: C11H13F3N4S2
• Molecular Mass: 322.3729296
• Monoisotopic Mass: 322.0533731
• SMILES: n1(c(nc(n1)C)Cc1nc(sc1)SCC)CC(F)(F)F
• Canonical SMILES: CCSc1scc(n1)Cc1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C11H13F3N4S2/c1-3-19-10-16-8(5-20-10)4-9-15-7(2)17-18(9)6-11(12,13)14/h5H,3-4,6H2,1-2H3
• InChIKey: JOXTZWHRAWZHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-{[2-(ethylthio)-1,3-thiazol-4-yl]methyl}-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6980438
• LogD (pH = 7.4): 3.698232
• Log P: 3.6982343
• Molar Refractivity: 85.239 cm^3
• Polarizability: 26.995823 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.82
• LOG S: -3.96
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 6