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

• ChemBase ID: 763338
• Molecular Formular: C17H18N4O2S2
• Molecular Mass: 374.48042
• Monoisotopic Mass: 374.08711784
• SMILES: n1c(nn(c1C1CS(=O)(=O)CC1)Cc1ccccc1)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O2S2/c1-12-18-15(10-24-12)16-19-17(14-7-8-25(22,23)11-14)21(20-16)9-13-5-3-2-4-6-13/h2-6,10,14H,7-9,11H2,1H3
• InChIKey: KFUDZTQAAPNMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.176388
• LogD (pH = 7.4): 2.1764288
• Log P: 2.1764295
• Molar Refractivity: 119.2272 cm^3
• Polarizability: 38.280216 Å^3
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.38
• LOG S: -3.11
• Polar Surface Area: 77.74 Å^2
• Rotatable Bonds: 4