3-(1-benzyl-3-phenyl-1H-1,2,4-triazol-5-yl)-1λ6-thiane-1,1-dione

• ChemBase ID: 491943
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: n1c(n(nc1c1ccccc1)Cc1ccccc1)C1CS(=O)(=O)CCC1
• Canonical SMILES: O=S1(=O)CCCC(C1)c1nc(nn1Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H21N3O2S/c24-26(25)13-7-12-18(15-26)20-21-19(17-10-5-2-6-11-17)22-23(20)14-16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-15H2
• InChIKey: FPKUXNDNKYPSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-3-phenyl-1H-1,2,4-triazol-5-yl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)-1λ^6-thiane-1,1-dione
• Synonyms: 1-benzyl-5-(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)-3-phenyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4173684
• LogD (pH = 7.4): 3.4173768
• Log P: 3.4173768
• Molar Refractivity: 124.5511 cm^3
• Polarizability: 40.531723 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: 2.9
• LOG S: -4.36
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4