N-(4-chloro-3-methylphenyl)-2-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}acetamide

• ChemBase ID: 435967
• Molecular Formular: C13H16ClN5OS
• Molecular Mass: 325.81704
• Monoisotopic Mass: 325.07640884
• SMILES: n1c([nH]nc1)SCCNCC(=O)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C13H16ClN5OS/c1-9-6-10(2-3-11(9)14)18-12(20)7-15-4-5-21-13-16-8-17-19-13/h2-3,6,8,15H,4-5,7H2,1H3,(H,18,20)(H,16,17,19)
• InChIKey: IWJVPSYLDXSVJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-3-methylphenyl)-2-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}acetamide
• IUPAC Traditional name: N-(4-chloro-3-methylphenyl)-2-{[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}acetamide
• Synonyms: N-(4-chloro-3-methylphenyl)-2-{[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3059
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.089667685
• LogD (pH = 7.4): 1.3640292
• Log P: 1.3891137
• Molar Refractivity: 88.2872 cm^3
• Polarizability: 32.67418 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.79
• LOG S: -3.96
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 7