5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 95919
• Molecular Formular: C15H7F3N4O3
• Molecular Mass: 348.2362896
• Monoisotopic Mass: 348.04702476
• SMILES: [n+]1(c2c(no1)cc(c1nc(no1)c1cc(ccc1)C(F)(F)F)cc2)[O-]
• Canonical SMILES: [O-][n+]1onc2c1ccc(c2)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H7F3N4O3/c16-15(17,18)10-3-1-2-8(6-10)13-19-14(24-21-13)9-4-5-12-11(7-9)20-25-22(12)23/h1-7H
• InChIKey: FPKZLQNRKSXHQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2,1,3-benzoxadiazol-1-ium-1-olate

Database IDs

• MDL Number: MFCD00097532
• PubChem SID: 162082568
• PubChem CID: 2780643

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6905
• LogD (pH = 7.4): 4.6905
• Log P: 4.6905
• Molar Refractivity: 122.5377 cm^3
• Polarizability: 30.283426 Å^3
• Polar Surface Area: 90.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true