N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 458986
• Molecular Formular: C18H17F3N4O2S2
• Molecular Mass: 442.4783896
• Monoisotopic Mass: 442.07450246
• SMILES: n1(c(nnc1SC)CNS(=O)(=O)c1c(C(F)(F)F)cccc1)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H17F3N4O2S2/c1-12-7-3-5-9-14(12)25-16(23-24-17(25)28-2)11-22-29(26,27)15-10-6-4-8-13(15)18(19,20)21/h3-10,22H,11H2,1-2H3
• InChIKey: PWCYOJZTZBHGST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzenesulfonamide
• Synonyms: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(trifluoromethyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.865801
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1068616
• LogD (pH = 7.4): 4.094123
• Log P: 4.107042
• Molar Refractivity: 118.4639 cm^3
• Polarizability: 41.008137 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.15
• LOG S: -4.81
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 4