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

• ChemBase ID: 124050
• Molecular Formular: C12H9N3OS
• Molecular Mass: 243.28436
• Monoisotopic Mass: 243.04663292
• SMILES: n1c(noc1c1c(N)cccc1)c1sccc1
• Canonical SMILES: Nc1ccccc1c1onc(n1)c1cccs1
• InChI: InChI=1S/C12H9N3OS/c13-9-5-2-1-4-8(9)12-14-11(15-16-12)10-6-3-7-17-10/h1-7H,13H2
• InChIKey: WWBPTAHTOACYJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218403
• PubChem CID: 28550908

CALCULATED PROPERTIES

• Acid pKa: 19.879137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0591037
• LogD (pH = 7.4): 3.0592349
• Log P: 3.0592368
• Molar Refractivity: 88.7771 cm^3
• Polarizability: 25.808561 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true