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

• ChemBase ID: 123246
• Molecular Formular: C6H4N4OS
• Molecular Mass: 180.18716
• Monoisotopic Mass: 180.01058177
• SMILES: c1(oc(nn1)S)c1nccnc1
• Canonical SMILES: Sc1nnc(o1)c1cnccn1
• InChI: InChI=1S/C6H4N4OS/c12-6-10-9-5(11-6)4-3-7-1-2-8-4/h1-3H,(H,10,12)
• InChIKey: SQCVJGZVTWQPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217599
• PubChem CID: 3000558

CALCULATED PROPERTIES

• Acid pKa: 6.5576897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3276126
• LogD (pH = 7.4): -1.0926362
• Log P: -0.29258156
• Molar Refractivity: 54.8825 cm^3
• Polarizability: 17.075262 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true