3-[3-methyl-5-(quinolin-4-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 361582
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: c1(n(nc(n1)C)C1CS(=O)(=O)CC1)c1c2c(ncc1)cccc2
• Canonical SMILES: Cc1nn(c(n1)c1ccnc2c1cccc2)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H16N4O2S/c1-11-18-16(20(19-11)12-7-9-23(21,22)10-12)14-6-8-17-15-5-3-2-4-13(14)15/h2-6,8,12H,7,9-10H2,1H3
• InChIKey: YOWIETGTAUJCRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-methyl-5-(quinolin-4-yl)-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-methyl-5-(quinolin-4-yl)-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-3-methyl-1H-1,2,4-triazol-5-yl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2338666
• LogD (pH = 7.4): 1.2366982
• Log P: 1.2367344
• Molar Refractivity: 108.3338 cm^3
• Polarizability: 35.71045 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.82
• LOG S: -2.29
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 2