3-(2-methylpropyl)-6-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 388065
• Molecular Formular: C11H16N4OS
• Molecular Mass: 252.33594
• Monoisotopic Mass: 252.10448215
• SMILES: n12c(sc(n1)C1COCC1)nnc2CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)C1COCC1)C
• InChI: InChI=1S/C11H16N4OS/c1-7(2)5-9-12-13-11-15(9)14-10(17-11)8-3-4-16-6-8/h7-8H,3-6H2,1-2H3
• InChIKey: GRXFRFKOKLXEDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylpropyl)-6-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-(2-methylpropyl)-6-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-isobutyl-6-(tetrahydrofuran-3-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6328404
• LogD (pH = 7.4): 1.6328431
• Log P: 1.6328431
• Molar Refractivity: 88.4789 cm^3
• Polarizability: 24.83695 Å^3
• Polar Surface Area: 52.31 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: 1.46
• LOG S: -2.29
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3