2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase ID: 852991
• Molecular Formular: C11H15N5OS2
• Molecular Mass: 297.3997
• Monoisotopic Mass: 297.07180213
• SMILES: c1(ncn[nH]1)C(NC(=O)Cc1nc(sc1)SCC)C
• Canonical SMILES: CC(c1ncn[nH]1)NC(=O)Cc1csc(n1)SCC
• InChI: InChI=1S/C11H15N5OS2/c1-3-18-11-15-8(5-19-11)4-9(17)14-7(2)10-12-6-13-16-10/h5-7H,3-4H2,1-2H3,(H,14,17)(H,12,13,16)
• InChIKey: WAHGYEZBNRJIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6210599
• LogD (pH = 7.4): 1.5627868
• Log P: 1.621936
• Molar Refractivity: 77.2459 cm^3
• Polarizability: 29.03372 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.91
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6