4-methyl-N-(3-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}phenyl)benzamide

• ChemBase ID: 736608
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: n1c([nH]nc1C)SCC(=O)Nc1cc(NC(=O)c2ccc(cc2)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1ccc(cc1)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C19H19N5O2S/c1-12-6-8-14(9-7-12)18(26)22-16-5-3-4-15(10-16)21-17(25)11-27-19-20-13(2)23-24-19/h3-10H,11H2,1-2H3,(H,21,25)(H,22,26)(H,20,23,24)
• InChIKey: IFPSJPAPQPNDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(3-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamido}phenyl)benzamide
• IUPAC Traditional name: 4-methyl-N-(3-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamido}phenyl)benzamide
• Synonyms: 4-methyl-N-[3-({[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.30867
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.7240021
• LogD (pH = 7.4): 3.6756382
• Log P: 3.7246702
• Molar Refractivity: 110.8603 cm^3
• Polarizability: 39.943615 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: 2.69
• LOG S: -4.28
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6