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

• ChemBase ID: 535283
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: n1(c(nc(n1)CC(C)C)C1CCS(=O)(=O)CC1)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1nn(c(n1)C1CCS(=O)(=O)CC1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-13(2)11-17-19-18(15-7-9-24(22,23)10-8-15)21(20-17)16-6-4-5-14(3)12-16/h4-6,12-13,15H,7-11H2,1-3H3
• InChIKey: YRVFERBIRNGZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2307556
• LogD (pH = 7.4): 3.230779
• Log P: 3.2307794
• Molar Refractivity: 97.5818 cm^3
• Polarizability: 38.221848 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: 2.53
• LOG S: -3.9
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 4