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

• ChemBase ID: 587701
• Molecular Formular: C10H14N4OS
• Molecular Mass: 238.30936
• Monoisotopic Mass: 238.08883209
• SMILES: n12c(sc(n1)C1COCC1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)C1COCC1
• InChI: InChI=1S/C10H14N4OS/c1-2-3-8-11-12-10-14(8)13-9(16-10)7-4-5-15-6-7/h7H,2-6H2,1H3
• InChIKey: SMSGCLQIVUMOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(oxolan-3-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-(oxolan-3-yl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 3-propyl-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): 1.3458211
• LogD (pH = 7.4): 1.345824
• Log P: 1.3458241
• Molar Refractivity: 83.9303 cm^3
• Polarizability: 23.01117 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: 1.11
• LOG S: -1.89
• Polar Surface Area: 52.31 Å^2
• Rotatable Bonds: 3