3-{[1-(3,4-dimethylphenyl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}-1λ6-thiolane-1,1-dione

• ChemBase ID: 453908
• Molecular Formular: C21H23N3O2S
• Molecular Mass: 381.49122
• Monoisotopic Mass: 381.15109799
• SMILES: n1(nc(nc1CC1CS(=O)(=O)CC1)c1ccccc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1nc(nc1CC1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c1-15-8-9-19(12-16(15)2)24-20(13-17-10-11-27(25,26)14-17)22-21(23-24)18-6-4-3-5-7-18/h3-9,12,17H,10-11,13-14H2,1-2H3
• InChIKey: BYFHZSXRTQCWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0410204
• LogD (pH = 7.4): 4.041025
• Log P: 4.041025
• Molar Refractivity: 119.5303 cm^3
• Polarizability: 42.980473 Å^3
• Polar Surface Area: 64.85 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: 3.33
• LOG S: -4.82
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4