2-[5-oxo-4-(2-phenylethyl)-3-(thiophen-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

• ChemBase ID: 784831
• Molecular Formular: C17H18N4O2S
• Molecular Mass: 342.41542
• Monoisotopic Mass: 342.11504684
• SMILES: n1(c(=O)n(nc1Cc1cscc1)CC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)Cn1nc(n(c1=O)CCc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C17H18N4O2S/c18-15(22)11-21-17(23)20(8-6-13-4-2-1-3-5-13)16(19-21)10-14-7-9-24-12-14/h1-5,7,9,12H,6,8,10-11H2,(H2,18,22)
• InChIKey: ZQNCNGSBAQFDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-oxo-4-(2-phenylethyl)-3-(thiophen-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC Traditional name: 2-[5-oxo-4-(2-phenylethyl)-3-(thiophen-3-ylmethyl)-1,2,4-triazol-1-yl]acetamide
• Synonyms: 2-[5-oxo-4-(2-phenylethyl)-3-(3-thienylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.502529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1864505
• LogD (pH = 7.4): 2.1864505
• Log P: 2.1864505
• Molar Refractivity: 92.0611 cm^3
• Polarizability: 35.042213 Å^3
• Polar Surface Area: 79.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.32
• LOG S: -3.28
• Polar Surface Area: 82.91 Å^2
• Rotatable Bonds: 7