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

• ChemBase ID: 444916
• Molecular Formular: C19H19ClN4OS
• Molecular Mass: 386.89836
• Monoisotopic Mass: 386.09680993
• SMILES: n1(c(nnc1CNC(=O)C)SCc1c(Cl)cccc1)c1c(C)cccc1
• Canonical SMILES: CC(=O)NCc1nnc(n1c1ccccc1C)SCc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4OS/c1-13-7-3-6-10-17(13)24-18(11-21-14(2)25)22-23-19(24)26-12-15-8-4-5-9-16(15)20/h3-10H,11-12H2,1-2H3,(H,21,25)
• InChIKey: REHKAWDZUGDBOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.855478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8443546
• LogD (pH = 7.4): 3.844367
• Log P: 3.8443685
• Molar Refractivity: 118.2068 cm^3
• Polarizability: 41.398537 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -5.42
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6