5-(thiophen-3-yl)-1,2,4-oxadiazol-3-amine

• ChemBase ID: 248423
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: n1c(c2cscc2)onc1N
• Canonical SMILES: Nc1noc(n1)c1cscc1
• InChI: InChI=1S/C6H5N3OS/c7-6-8-5(10-9-6)4-1-2-11-3-4/h1-3H,(H2,7,9)
• InChIKey: SSPHMPWJOYTMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18866983
• PubChem SID: 164304333
• PubChem CID: 12667608

CALCULATED PROPERTIES

• Acid pKa: 13.35703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3063421
• LogD (pH = 7.4): 1.3063433
• Log P: 1.3063438
• Molar Refractivity: 53.5279 cm^3
• Polarizability: 15.5887985 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 1.26

Product Information

• Purity: 95%