4-ethyl-1-methyl-3-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 684217
• Molecular Formular: C15H22N4O3S2
• Molecular Mass: 370.49018
• Monoisotopic Mass: 370.11333258
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(Cc2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)S(=O)(=O)c2cccs2)nn(c1=O)C
• InChI: InChI=1S/C15H22N4O3S2/c1-3-19-13(16-17(2)15(19)20)11-12-6-8-18(9-7-12)24(21,22)14-5-4-10-23-14/h4-5,10,12H,3,6-9,11H2,1-2H3
• InChIKey: SMCVUPDUUXWJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-{[1-(2-thienylsulfonyl)piperidin-4-yl]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7024262
• LogD (pH = 7.4): 1.7024262
• Log P: 1.7024262
• Molar Refractivity: 92.2959 cm^3
• Polarizability: 36.26738 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.02
• LOG S: -3.62
• Polar Surface Area: 77.2 Å^2
• Rotatable Bonds: 4