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

• ChemBase ID: 35235
• Molecular Formular: C7H8N4OS
• Molecular Mass: 196.22962
• Monoisotopic Mass: 196.0418819
• SMILES: c1(c2oc(nn2)S)nn(c(c1)C)C
• Canonical SMILES: Sc1nnc(o1)c1nn(c(c1)C)C
• InChI: InChI=1S/C7H8N4OS/c1-4-3-5(10-11(4)2)6-8-9-7(13)12-6/h3H,1-2H3,(H,9,13)
• InChIKey: FNLPVNYSARWYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04112427
• PubChem SID: 160998542
• PubChem CID: 2747504

CALCULATED PROPERTIES

• Acid pKa: 7.0919433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7596251
• LogD (pH = 7.4): 0.32024956
• Log P: 0.7701847
• Molar Refractivity: 73.2494 cm^3
• Polarizability: 19.192696 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false