3-[5-(3-methylbutyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 862877
• Molecular Formular: C16H27N3O3S
• Molecular Mass: 341.46888
• Monoisotopic Mass: 341.17731274
• SMILES: n1(nc(nc1CCC(C)C)C1CCOCC1)C1CS(=O)(=O)CC1
• Canonical SMILES: CC(CCc1nc(nn1C1CCS(=O)(=O)C1)C1CCOCC1)C
• InChI: InChI=1S/C16H27N3O3S/c1-12(2)3-4-15-17-16(13-5-8-22-9-6-13)18-19(15)14-7-10-23(20,21)11-14/h12-14H,3-11H2,1-2H3
• InChIKey: DZSNHZZSFKZZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3403966
• LogD (pH = 7.4): 1.3408048
• Log P: 1.3408101
• Molar Refractivity: 100.8798 cm^3
• Polarizability: 35.331364 Å^3
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.63
• LOG S: -2.23
• Polar Surface Area: 74.08 Å^2
• Rotatable Bonds: 5