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

• ChemBase ID: 569329
• Molecular Formular: C11H16N4O2S2
• Molecular Mass: 300.40034
• Monoisotopic Mass: 300.07146777
• SMILES: n12c(sc(n1)CC1CS(=O)(=O)CC1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C11H16N4O2S2/c1-2-3-9-12-13-11-15(9)14-10(18-11)6-8-4-5-19(16,17)7-8/h8H,2-7H2,1H3
• InChIKey: KZVNMJLBCKZERQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.3353264
• LogD (pH = 7.4): 0.3353291
• Log P: 0.33532912
• Molar Refractivity: 95.9369 cm^3
• Polarizability: 28.467985 Å^3
• Polar Surface Area: 77.22 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: 0.37
• LOG S: -1.71
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 4