2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide

• ChemBase ID: 707180
• Molecular Formular: C14H23N7OS
• Molecular Mass: 337.44372
• Monoisotopic Mass: 337.16847939
• SMILES: c1(ncnn1C)C(NC(=O)CSc1nc(n[nH]1)CC)CC(C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NC(c1ncnn1C)CC(C)C
• InChI: InChI=1S/C14H23N7OS/c1-5-11-18-14(20-19-11)23-7-12(22)17-10(6-9(2)3)13-15-8-16-21(13)4/h8-10H,5-7H2,1-4H3,(H,17,22)(H,18,19,20)
• InChIKey: WKYKKTCNUQLBEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]acetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.021608
• LogD (pH = 7.4): 1.9663147
• Log P: 2.022416
• Molar Refractivity: 103.5387 cm^3
• Polarizability: 34.362366 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.48
• LOG S: -2.92
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 8