2-{[(2-chlorophenyl)methyl]sulfanyl}-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide

• ChemBase ID: 860003
• Molecular Formular: C13H15ClN4OS2
• Molecular Mass: 342.8674
• Monoisotopic Mass: 342.0375808
• SMILES: n1[nH]c(cn1)SCCNC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCCSc1cnn[nH]1)CSCc1ccccc1Cl
• InChI: InChI=1S/C13H15ClN4OS2/c14-11-4-2-1-3-10(11)8-20-9-12(19)15-5-6-21-13-7-16-18-17-13/h1-4,7H,5-6,8-9H2,(H,15,19)(H,16,17,18)
• InChIKey: HJTRLAJJPALMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.21091
• LogD (pH = 7.4): 1.994999
• Log P: 2.2145538
• Molar Refractivity: 89.6582 cm^3
• Polarizability: 34.298206 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.08
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8