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

• ChemBase ID: 840948
• Molecular Formular: C16H20N6O4S
• Molecular Mass: 392.4328
• Monoisotopic Mass: 392.12667415
• SMILES: S(=O)(=O)(c1c2c(non2)ccc1)N1CCC(c2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)S(=O)(=O)c1cccc2c1non2
• InChI: InChI=1S/C16H20N6O4S/c1-3-22-15(17-20(2)16(22)23)11-7-9-21(10-8-11)27(24,25)13-6-4-5-12-14(13)19-26-18-12/h4-6,11H,3,7-10H2,1-2H3
• InChIKey: MTRQBKXMXXCVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,1,3-benzoxadiazole-4-sulfonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(2,1,3-benzoxadiazole-4-sulfonyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• Synonyms: 5-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.9174094
• LogD (pH = 7.4): 0.9174094
• Log P: 0.9174094
• Molar Refractivity: 97.5319 cm^3
• Polarizability: 38.393757 Å^3
• Polar Surface Area: 112.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.23
• LOG S: -3.17
• Polar Surface Area: 116.12 Å^2
• Rotatable Bonds: 3