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

• ChemBase ID: 368096
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(n(nc(n1)CC)C1CS(=O)(=O)CC1)c1c(n2ncnc2)cccc1
• Canonical SMILES: CCc1nn(c(n1)c1ccccc1n1cncn1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H18N6O2S/c1-2-15-19-16(22(20-15)12-7-8-25(23,24)9-12)13-5-3-4-6-14(13)21-11-17-10-18-21/h3-6,10-12H,2,7-9H2,1H3
• InChIKey: CKWCZKGPRWPXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.96976995
• LogD (pH = 7.4): 0.9699056
• Log P: 0.96990734
• Molar Refractivity: 116.5752 cm^3
• Polarizability: 37.150833 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.36
• LOG S: -2.12
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 4