4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 722529
• Molecular Formular: C13H20N4O3S
• Molecular Mass: 312.3879
• Monoisotopic Mass: 312.12561152
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H20N4O3S/c18-13(16-6-8-21(19,20)9-7-16)12-10-17(15-14-12)11-4-2-1-3-5-11/h10-11H,1-9H2
• InChIKey: HVAFBAXDNQEMHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1637
• LogD (pH = 7.4): 0.16370012
• Log P: 0.16370012
• Molar Refractivity: 88.4342 cm^3
• Polarizability: 30.277224 Å^3
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.49
• LOG S: -1.52
• Polar Surface Area: 85.16 Å^2
• Rotatable Bonds: 2