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

• ChemBase ID: 291390
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: Cc1ccc(c2noc(c3cscc3)n2)cc1
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)c1cscc1
• InChI: InChI=1S/C13H10N2OS/c1-9-2-4-10(5-3-9)12-14-13(16-15-12)11-6-7-17-8-11/h2-8H,1H3
• InChIKey: NYMJIHNAJCTRIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-5-(thiophen-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-methylphenyl)-5-(thiophen-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-(Thiophen-3-yl)-3-(p-tolyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 1133116-13-8
• MDL Number: MFCD11855933
• PubChem SID: 180676921
• PubChem CID: 46739368

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4376264
• LogD (pH = 7.4): 4.4376264
• Log P: 4.4376264
• Molar Refractivity: 89.3338 cm^3
• Polarizability: 26.42743 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%