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

• ChemBase ID: 430405
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCSCc2c(C)cccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCCSCc1ccccc1C
• InChI: InChI=1S/C19H20N4OS/c1-14-6-2-3-7-15(14)12-25-11-10-20-19(24)17-9-5-4-8-16(17)18-21-13-22-23-18/h2-9,13H,10-12H2,1H3,(H,20,24)(H,21,22,23)
• InChIKey: IMSGYUCSDWLTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8327334
• LogD (pH = 7.4): 3.8174212
• Log P: 3.8329718
• Molar Refractivity: 115.1346 cm^3
• Polarizability: 39.31354 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -4.25
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7