3-(pyridin-3-yl)-1,2,4-oxadiazole-5-thiol

• ChemBase ID: 246953
• Molecular Formular: C7H5N3OS
• Molecular Mass: 179.1991
• Monoisotopic Mass: 179.0153328
• SMILES: n1c(noc1S)c1cnccc1
• Canonical SMILES: Sc1onc(n1)c1cccnc1
• InChI: InChI=1S/C7H5N3OS/c12-7-9-6(10-11-7)5-2-1-3-8-4-5/h1-4H,(H,9,10,12)
• InChIKey: FYNBWTWYAPOXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyridin-3-yl)-1,2,4-oxadiazole-5-thiol
• IUPAC Traditional name: 3-(pyridin-3-yl)-1,2,4-oxadiazole-5-thiol
• Synonyms: 3-(pyridin-3-yl)-1,2,4-oxadiazole-5-thiol

Database IDs

• MDL Number: MFCD17259796
• PubChem SID: 164302863
• PubChem CID: 3000861

CALCULATED PROPERTIES

• Acid pKa: 6.7189746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6505705
• LogD (pH = 7.4): 0.9857826
• Log P: 1.6808378
• Molar Refractivity: 57.4114 cm^3
• Polarizability: 17.918592 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.189

Product Information

• Purity: 95%