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

• ChemBase ID: 312206
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1c(noc1c1ccc(N)cc1)c1cc(ccc1)C
• Canonical SMILES: Nc1ccc(cc1)c1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C15H13N3O/c1-10-3-2-4-12(9-10)14-17-15(19-18-14)11-5-7-13(16)8-6-11/h2-9H,16H2,1H3
• InChIKey: QRLNLRHSHPXWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915922-90-6
• MDL Number: MFCD08691853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9189892
• LogD (pH = 7.4): 3.9194074
• Log P: 3.9194129
• Molar Refractivity: 96.9284 cm^3
• Polarizability: 28.914114 Å^3
• Polar Surface Area: 64.94 Å^2