3-cyclopentyl-6-[1-(propan-2-yloxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 604470
• Molecular Formular: C13H20N4OS
• Molecular Mass: 280.3891
• Monoisotopic Mass: 280.13578228
• SMILES: n12c(sc(n1)C(OC(C)C)C)nnc2C1CCCC1
• Canonical SMILES: CC(c1sc2n(n1)c(nn2)C1CCCC1)OC(C)C
• InChI: InChI=1S/C13H20N4OS/c1-8(2)18-9(3)12-16-17-11(10-6-4-5-7-10)14-15-13(17)19-12/h8-10H,4-7H2,1-3H3
• InChIKey: GDNYGLCTKGMJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-6-[1-(propan-2-yloxy)ethyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-cyclopentyl-6-(1-isopropoxyethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-cyclopentyl-6-(1-isopropoxyethyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9053323
• LogD (pH = 7.4): 2.9053342
• Log P: 2.9053342
• Molar Refractivity: 97.4226 cm^3
• Polarizability: 28.576838 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -3.67
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 4