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

• ChemBase ID: 362059
• Molecular Formular: C14H17ClN4OS
• Molecular Mass: 324.82898
• Monoisotopic Mass: 324.08115986
• SMILES: n1cnn(c1)CCCNC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCCCn1cncn1)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H17ClN4OS/c15-13-5-2-1-4-12(13)8-21-9-14(20)17-6-3-7-19-11-16-10-18-19/h1-2,4-5,10-11H,3,6-9H2,(H,17,20)
• InChIKey: OKWIHOALRBPJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.500837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6344782
• LogD (pH = 7.4): 1.6347201
• Log P: 1.6347232
• Molar Refractivity: 98.3413 cm^3
• Polarizability: 33.06407 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -3.69
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8