N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide

• ChemBase ID: 734354
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: n1(c(nnc1SCC)C(NC(=O)c1ccc(cc1)OC)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)c1ccc(cc1)OC)C
• InChI: InChI=1S/C15H20N4O2S/c1-5-22-15-18-17-13(19(15)3)10(2)16-14(20)11-6-8-12(21-4)9-7-11/h6-10H,5H2,1-4H3,(H,16,20)
• InChIKey: LRZNKFKCAUJMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide
• IUPAC Traditional name: N-{1-[5-(ethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide
• Synonyms: N-{1-[5-(ethylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9665192
• LogD (pH = 7.4): 1.9665459
• Log P: 1.9665463
• Molar Refractivity: 90.0275 cm^3
• Polarizability: 33.42248 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -4.63
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4