4-[2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 624619
• Molecular Formular: C19H26N4O2S
• Molecular Mass: 374.50034
• Monoisotopic Mass: 374.17764709
• SMILES: c1(n(nc(n1)C)C1CCCCC1)c1c(N2CCS(=O)(=O)CC2)cccc1
• Canonical SMILES: Cc1nn(c(n1)c1ccccc1N1CCS(=O)(=O)CC1)C1CCCCC1
• InChI: InChI=1S/C19H26N4O2S/c1-15-20-19(23(21-15)16-7-3-2-4-8-16)17-9-5-6-10-18(17)22-11-13-26(24,25)14-12-22/h5-6,9-10,16H,2-4,7-8,11-14H2,1H3
• InChIKey: SUKCHPYLPFFWLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[2-(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)phenyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8475878
• LogD (pH = 7.4): 2.8476574
• Log P: 2.8476584
• Molar Refractivity: 124.9061 cm^3
• Polarizability: 40.474712 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -3.33
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3