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

• ChemBase ID: 243339
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: n1c(noc1Cc1c(N)cccc1)c1cscc1
• Canonical SMILES: Nc1ccccc1Cc1onc(n1)c1ccsc1
• InChI: InChI=1S/C13H11N3OS/c14-11-4-2-1-3-9(11)7-12-15-13(16-17-12)10-5-6-18-8-10/h1-6,8H,7,14H2
• InChIKey: WPZDAQWOOUUWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17356084
• PubChem SID: 164299249
• PubChem CID: 55086190

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1184816
• LogD (pH = 7.4): 3.1198666
• Log P: 3.1198845
• Molar Refractivity: 83.054 cm^3
• Polarizability: 26.88086 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.069

Product Information

• Purity: 95%