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

• ChemBase ID: 738549
• Molecular Formular: C10H14N4OS
• Molecular Mass: 238.30936
• Monoisotopic Mass: 238.08883209
• SMILES: n12c(sc(n1)C1OCCC1)nnc2C(C)C
• Canonical SMILES: CC(c1nnc2n1nc(s2)C1CCCO1)C
• InChI: InChI=1S/C10H14N4OS/c1-6(2)8-11-12-10-14(8)13-9(16-10)7-4-3-5-15-7/h6-7H,3-5H2,1-2H3
• InChIKey: JFGZXRHUTABUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(oxolan-2-yl)-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 3-isopropyl-6-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-isopropyl-6-(tetrahydrofuran-2-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): 1.7555271
• LogD (pH = 7.4): 1.7555293
• Log P: 1.7555293
• Molar Refractivity: 83.6478 cm^3
• Polarizability: 23.091112 Å^3
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -1.65
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 2