5-[1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 35234
• Molecular Formular: C8H10N4OS
• Molecular Mass: 210.2562
• Monoisotopic Mass: 210.05753196
• SMILES: c1(oc(nn1)S)C(n1nc(cc1)C)C
• Canonical SMILES: Cc1ccn(n1)C(c1nnc(o1)S)C
• InChI: InChI=1S/C8H10N4OS/c1-5-3-4-12(11-5)6(2)7-9-10-8(14)13-7/h3-4,6H,1-2H3,(H,10,14)
• InChIKey: RQBQRWNNGGFVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-[1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-[1-(3-Methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD04970029
• PubChem SID: 160998541
• PubChem CID: 17020343

CALCULATED PROPERTIES

• Acid pKa: 6.7446113
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.63381636
• LogD (pH = 7.4): -0.01641038
• Log P: 0.6577768
• Molar Refractivity: 66.3951 cm^3
• Polarizability: 20.347696 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false