5-[4-(diethylamino)phenyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 251159
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: o1c(nnc1S)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)c1nnc(o1)S)CC
• InChI: InChI=1S/C12H15N3OS/c1-3-15(4-2)10-7-5-9(6-8-10)11-13-14-12(17)16-11/h5-8H,3-4H2,1-2H3,(H,14,17)
• InChIKey: XAGYYKLPUHUWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(diethylamino)phenyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[4-(diethylamino)phenyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[4-(diethylamino)phenyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD06370782
• PubChem SID: 164307069
• PubChem CID: 2454982

CALCULATED PROPERTIES

• Acid pKa: 7.2177052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5528128
• LogD (pH = 7.4): 2.2007291
• Log P: 2.5785728
• Molar Refractivity: 83.4941 cm^3
• Polarizability: 27.295732 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 2.998

Product Information

• Purity: 95%