3-{[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl](methyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 487906
• Molecular Formular: C14H24N4O2S
• Molecular Mass: 312.43096
• Monoisotopic Mass: 312.16199703
• SMILES: S1(=O)(=O)CC(N(Cc2n(ncn2)C2CCCCC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C14H24N4O2S/c1-17(13-7-8-21(19,20)10-13)9-14-15-11-16-18(14)12-5-3-2-4-6-12/h11-13H,2-10H2,1H3
• InChIKey: HQTJRHZPCBKKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(2-cyclohexyl-1,2,4-triazol-3-yl)methyl](methyl)amino}-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(1-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.26260552
• LogD (pH = 7.4): 0.30789453
• Log P: 0.3085036
• Molar Refractivity: 93.5704 cm^3
• Polarizability: 32.54594 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.54
• LOG S: -0.93
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4