3-[(4-pentyl-1H-1,2,3-triazol-1-yl)methyl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 851413
• Molecular Formular: C12H21N3O2S
• Molecular Mass: 271.37904
• Monoisotopic Mass: 271.13544793
• SMILES: S1(=O)(=O)CC(Cn2nnc(c2)CCCCC)CC1
• Canonical SMILES: CCCCCc1nnn(c1)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C12H21N3O2S/c1-2-3-4-5-12-9-15(14-13-12)8-11-6-7-18(16,17)10-11/h9,11H,2-8,10H2,1H3
• InChIKey: WEGGXEQLLPPDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-pentyl-1H-1,2,3-triazol-1-yl)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[(4-pentyl-1,2,3-triazol-1-yl)methyl]-1λ^6-thiolane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-4-pentyl-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0834695
• LogD (pH = 7.4): 1.0834742
• Log P: 1.0834742
• Molar Refractivity: 82.288 cm^3
• Polarizability: 28.077427 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -2.23
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 6