2-chloro-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 86731
• Molecular Formular: C14H10ClN3O
• Molecular Mass: 271.7017
• Monoisotopic Mass: 271.05123964
• SMILES: n1c(c2ccnc(c2)Cl)onc1c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)c1ccnc(c1)Cl
• InChI: InChI=1S/C14H10ClN3O/c1-9-2-4-10(5-3-9)13-17-14(19-18-13)11-6-7-16-12(15)8-11/h2-8H,1H3
• InChIKey: RRJZSYNOYZVRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC Traditional name: 2-chloro-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridine
• Synonyms: 5-(2-chloro-4-pyridyl)-3-(4-methylphenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00833043
• PubChem SID: 162073847
• PubChem CID: 2800062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3239465
• LogD (pH = 7.4): 4.3239465
• Log P: 4.3239465
• Molar Refractivity: 95.9372 cm^3
• Polarizability: 28.791853 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true