3-(2-fluorophenyl)-5-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2,4-oxadiazole

• ChemBase ID: 520112
• Molecular Formular: C16H15FN6OS
• Molecular Mass: 358.3933032
• Monoisotopic Mass: 358.10120835
• SMILES: n12c(sc(n2)CCc2nc(no2)c2c(F)cccc2)nnc1C(C)C
• Canonical SMILES: Fc1ccccc1c1noc(n1)CCc1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C16H15FN6OS/c1-9(2)15-19-20-16-23(15)21-13(25-16)8-7-12-18-14(22-24-12)10-5-3-4-6-11(10)17/h3-6,9H,7-8H2,1-2H3
• InChIKey: ODJUWNSWYCUYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-5-{2-[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(2-fluorophenyl)-5-(2-{3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-oxadiazole
• Synonyms: 6-{2-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7701662
• LogD (pH = 7.4): 3.7701685
• Log P: 3.7701685
• Molar Refractivity: 124.9 cm^3
• Polarizability: 33.967266 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.16
• LOG S: -4.51
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 5