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

• ChemBase ID: 33875
• Molecular Formular: C5H4N4OS
• Molecular Mass: 168.17646
• Monoisotopic Mass: 168.01058177
• SMILES: c1(oc(nn1)S)c1[nH]ncc1
• Canonical SMILES: Sc1nnc(o1)c1ccn[nH]1
• InChI: InChI=1S/C5H4N4OS/c11-5-9-8-4(10-5)3-1-2-6-7-3/h1-2H,(H,6,7)(H,9,11)
• InChIKey: BNIQNWQGRQCWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08702054
• PubChem SID: 160997182
• PubChem CID: 23006717

CALCULATED PROPERTIES

• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 6.7357283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.04250706
• LogD (pH = 7.4): -0.7049835
• Log P: -0.01890191
• Molar Refractivity: 53.1332 cm^3
• Polarizability: 15.67776 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false