5-(1-chloro-2-methylpropan-2-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole

• ChemBase ID: 86378
• Molecular Formular: C13H15ClN2O
• Molecular Mass: 250.724
• Monoisotopic Mass: 250.08729079
• SMILES: n1c(c2cc(ccc2)C)nc(o1)C(C)(C)CCl
• Canonical SMILES: ClCC(c1onc(n1)c1cccc(c1)C)(C)C
• InChI: InChI=1S/C13H15ClN2O/c1-9-5-4-6-10(7-9)11-15-12(17-16-11)13(2,3)8-14/h4-7H,8H2,1-3H3
• InChIKey: UEOJXHYWZDQSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-chloro-2-methylpropan-2-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-chloro-2-methylpropan-2-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole
• Synonyms: 5-(1-Chloro-2-methylprop-2-yl)-3-(3-methylphenyl)-1,2,4-oxadiazole; 3-[5-(1-Chloro-2-methylprop-2-yl)-1,2,4-oxadiazol-3-yl]toluene

Database IDs

• MDL Number: MFCD01765337
• PubChem SID: 162073494
• PubChem CID: 4246694

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7513227
• LogD (pH = 7.4): 4.7513227
• Log P: 4.7513227
• Molar Refractivity: 80.0952 cm^3
• Polarizability: 26.581226 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant