4-({3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1λ6-thiane-1,1-dione

• ChemBase ID: 590996
• Molecular Formular: C12H16N4O2S2
• Molecular Mass: 312.41104
• Monoisotopic Mass: 312.07146777
• SMILES: n12c(sc(n2)CC2CCS(=O)(=O)CC2)nnc1C1CC1
• Canonical SMILES: O=S1(=O)CCC(CC1)Cc1sc2n(n1)c(nn2)C1CC1
• InChI: InChI=1S/C12H16N4O2S2/c17-20(18)5-3-8(4-6-20)7-10-15-16-11(9-1-2-9)13-14-12(16)19-10/h8-9H,1-7H2
• InChIKey: LBUWZTMTJMSTKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-({3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1λ^6-thiane-1,1-dione
• Synonyms: 3-cyclopropyl-6-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.33663353
• LogD (pH = 7.4): 0.3366357
• Log P: 0.33663574
• Molar Refractivity: 98.7862 cm^3
• Polarizability: 29.504185 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.31
• LOG S: -1.21
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 3