N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(thiophen-3-yl)acetamide

• ChemBase ID: 827096
• Molecular Formular: C19H22N4OS2
• Molecular Mass: 386.53418
• Monoisotopic Mass: 386.12350334
• SMILES: n1(c(nnc1SCc1c(C)cccc1)C(NC(=O)Cc1cscc1)C)C
• Canonical SMILES: O=C(NC(c1nnc(n1C)SCc1ccccc1C)C)Cc1ccsc1
• InChI: InChI=1S/C19H22N4OS2/c1-13-6-4-5-7-16(13)12-26-19-22-21-18(23(19)3)14(2)20-17(24)10-15-8-9-25-11-15/h4-9,11,14H,10,12H2,1-3H3,(H,20,24)
• InChIKey: RZQCTYGTIBITKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]-2-(thiophen-3-yl)acetamide
• IUPAC Traditional name: N-[1-(4-methyl-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]-2-(thiophen-3-yl)acetamide
• Synonyms: N-(1-{4-methyl-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)-2-(3-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.833213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7658858
• LogD (pH = 7.4): 3.7659097
• Log P: 3.7659113
• Molar Refractivity: 109.6267 cm^3
• Polarizability: 41.114086 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -6.36
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7