5-(chloromethyl)-3-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,2,4-oxadiazole

• ChemBase ID: 86131
• Molecular Formular: C12H8Cl2N4O2
• Molecular Mass: 311.12352
• Monoisotopic Mass: 310.00243088
• SMILES: n1c(onc1c1ccc(cc1)c1noc(n1)CCl)CCl
• Canonical SMILES: ClCc1onc(n1)c1ccc(cc1)c1noc(n1)CCl
• InChI: InChI=1S/C12H8Cl2N4O2/c13-5-9-15-11(17-19-9)7-1-2-8(4-3-7)12-16-10(6-14)20-18-12/h1-4H,5-6H2
• InChIKey: XYVWSKCZAUTBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-{4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl}-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00277148
• PubChem SID: 162073247
• PubChem CID: 2797718

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9000664
• LogD (pH = 7.4): 3.9000664
• Log P: 3.9000664
• Molar Refractivity: 96.5002 cm^3
• Polarizability: 28.555023 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true