3-methyl-5-(naphthalen-1-yl)-1,2,4-oxadiazole

• ChemBase ID: 116036
• Molecular Formular: C13H10N2O
• Molecular Mass: 210.2313
• Monoisotopic Mass: 210.07931295
• SMILES: n1c(onc1C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1noc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C13H10N2O/c1-9-14-13(16-15-9)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3
• InChIKey: CKLADIRZKHMDKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(naphthalen-1-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-methyl-5-(naphthalen-1-yl)-1,2,4-oxadiazole
• Synonyms: 3-methyl-5-(1-naphthyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD21091821
• PubChem SID: 162101465
• PubChem CID: 14435830

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.357849
• LogD (pH = 7.4): 3.3578491
• Log P: 3.3578491
• Molar Refractivity: 72.8503 cm^3
• Polarizability: 25.037136 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.29

Product Information

• Purity: 95+%