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

• ChemBase ID: 374851
• Molecular Formular: C14H16FN3O2S
• Molecular Mass: 309.3591432
• Monoisotopic Mass: 309.09472599
• SMILES: c1(n(nc(n1)C)c1cc(F)ccc1)C1CS(=O)(=O)CCC1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1C1CCCS(=O)(=O)C1)C
• InChI: InChI=1S/C14H16FN3O2S/c1-10-16-14(11-4-3-7-21(19,20)9-11)18(17-10)13-6-2-5-12(15)8-13/h2,5-6,8,11H,3-4,7,9H2,1H3
• InChIKey: HACMIMRRHGMRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.646715
• LogD (pH = 7.4): 1.6467425
• Log P: 1.6467428
• Molar Refractivity: 78.8265 cm^3
• Polarizability: 30.64668 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.46
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 2