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

• ChemBase ID: 117765
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: c1(oc(nn1)N)c1cscc1
• Canonical SMILES: Nc1nnc(o1)c1cscc1
• InChI: InChI=1S/C6H5N3OS/c7-6-9-8-5(10-6)4-1-2-11-3-4/h1-3H,(H2,7,9)
• InChIKey: ZISGDOCZFJCKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1016526-97-8
• MDL Number: MFCD09809457
• PubChem SID: 162091107
• PubChem CID: 20118836

CALCULATED PROPERTIES

• Acid pKa: 12.774237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6152216
• LogD (pH = 7.4): 0.61522007
• Log P: 0.6152218
• Molar Refractivity: 53.3647 cm^3
• Polarizability: 15.587402 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.785

Product Information

• Purity: 95+%