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

• ChemBase ID: 71675
• Molecular Formular: C7H5N3OS
• Molecular Mass: 179.1991
• Monoisotopic Mass: 179.0153328
• SMILES: o1c(nnc1c1ncccc1)S
• Canonical SMILES: Sc1nnc(o1)c1ccccn1
• InChI: InChI=1S/C7H5N3OS/c12-7-10-9-6(11-7)5-3-1-2-4-8-5/h1-4H,(H,10,12)
• InChIKey: KXNWRPICZLNODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3690-47-9
• MDL Number: MFCD00139078
• PubChem SID: 162037128
• PubChem CID: 1485916

CALCULATED PROPERTIES

• Acid pKa: 6.85635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90709776
• LogD (pH = 7.4): 0.32568204
• Log P: 0.92509085
• Molar Refractivity: 57.0394 cm^3
• Polarizability: 17.926748 Å^3
• Polar Surface Area: 51.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.114

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95+%