N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide

• ChemBase ID: 581578
• Molecular Formular: C20H18ClF3N4OS
• Molecular Mass: 454.8963296
• Monoisotopic Mass: 454.08419456
• SMILES: n1(c(nnc1CCNC(=O)c1c(C(F)(F)F)cccc1)SCc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CSc1nnc(n1C)CCNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18ClF3N4OS/c1-28-17(26-27-19(28)30-12-13-5-4-6-14(21)11-13)9-10-25-18(29)15-7-2-3-8-16(15)20(22,23)24/h2-8,11H,9-10,12H2,1H3,(H,25,29)
• InChIKey: OUQSKKRVMRKGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[2-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(trifluoromethyl)benzamide
• Synonyms: N-(2-{5-[(3-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}ethyl)-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6419697
• LogD (pH = 7.4): 4.6420236
• Log P: 4.6420245
• Molar Refractivity: 114.4123 cm^3
• Polarizability: 41.633427 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -8.22
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7