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

• ChemBase ID: 276902
• Molecular Formular: C7H5N3OS
• Molecular Mass: 179.1991
• Monoisotopic Mass: 179.0153328
• SMILES: [nH]1c(noc1=S)c1ncccc1
• Canonical SMILES: S=c1onc([nH]1)c1ccccn1
• InChI: InChI=1S/C7H5N3OS/c12-7-9-6(10-11-7)5-3-1-2-4-8-5/h1-4H,(H,9,10,12)
• InChIKey: IRSOKBPWRNAWAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17259801
• PubChem SID: 164332812
• PubChem CID: 54594418

CALCULATED PROPERTIES

• Acid pKa: 10.62894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7194536
• LogD (pH = 7.4): 1.7194278
• Log P: 1.7196574
• Molar Refractivity: 47.3483 cm^3
• Polarizability: 18.391323 Å^3
• Polar Surface Area: 46.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%