3-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pyridine

• ChemBase ID: 466926
• Molecular Formular: C12H11N5OS
• Molecular Mass: 273.31364
• Monoisotopic Mass: 273.068431
• SMILES: n12c(sc(n2)c2cnccc2)nnc1C1OCCC1
• Canonical SMILES: C1COC(C1)c1nnc2n1nc(s2)c1cccnc1
• InChI: InChI=1S/C12H11N5OS/c1-3-8(7-13-5-1)11-16-17-10(9-4-2-6-18-9)14-15-12(17)19-11/h1,3,5,7,9H,2,4,6H2
• InChIKey: QDCGOQJRLPOKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1870735
• LogD (pH = 7.4): 1.195926
• Log P: 1.1960403
• Molar Refractivity: 102.9504 cm^3
• Polarizability: 26.989534 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -2.11
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 2