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

• ChemBase ID: 312225
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: c1(oc(nn1)c1ccncc1)c1c(ccc(c1)C)N
• Canonical SMILES: Cc1ccc(c(c1)c1nnc(o1)c1ccncc1)N
• InChI: InChI=1S/C14H12N4O/c1-9-2-3-12(15)11(8-9)14-18-17-13(19-14)10-4-6-16-7-5-10/h2-8H,15H2,1H3
• InChIKey: WJWIYDXADATTEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915916-58-4
• MDL Number: MFCD08070578

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4702331
• LogD (pH = 7.4): 1.4710388
• Log P: 1.4710491
• Molar Refractivity: 94.7715 cm^3
• Polarizability: 28.005253 Å^3
• Polar Surface Area: 77.83 Å^2