2-chloro-5-acetamido-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase ID: 332098
• Molecular Formular: C13H14ClN5O2S
• Molecular Mass: 339.80056
• Monoisotopic Mass: 339.05567339
• SMILES: n1c([nH]nc1)SCCNC(=O)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1cc(C(=O)NCCSc2ncn[nH]2)c(cc1)Cl
• InChI: InChI=1S/C13H14ClN5O2S/c1-8(20)18-9-2-3-11(14)10(6-9)12(21)15-4-5-22-13-16-7-17-19-13/h2-3,6-7H,4-5H2,1H3,(H,15,21)(H,18,20)(H,16,17,19)
• InChIKey: JHQGIQBCTRFRSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407511
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3562615
• LogD (pH = 7.4): 1.0745056
• Log P: 1.3614842
• Molar Refractivity: 89.0868 cm^3
• Polarizability: 32.30953 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.85
• LOG S: -2.41
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6