2-[5-({[(2-chlorophenyl)methyl]sulfanyl}methyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase ID: 673800
• Molecular Formular: C14H17ClN4O2S
• Molecular Mass: 340.82838
• Monoisotopic Mass: 340.07607448
• SMILES: n1c(nn(c1CSCc1c(Cl)cccc1)CCO)CC(=O)N
• Canonical SMILES: OCCn1nc(nc1CSCc1ccccc1Cl)CC(=O)N
• InChI: InChI=1S/C14H17ClN4O2S/c15-11-4-2-1-3-10(11)8-22-9-14-17-13(7-12(16)21)18-19(14)5-6-20/h1-4,20H,5-9H2,(H2,16,21)
• InChIKey: JKCUAOWVXTZRTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.936422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4687693
• LogD (pH = 7.4): 1.4687843
• Log P: 1.4687846
• Molar Refractivity: 99.606 cm^3
• Polarizability: 33.638573 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.79
• LOG S: -2.36
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 8