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

• ChemBase ID: 238633
• Molecular Formular: C7H5F3N4OS
• Molecular Mass: 250.2010096
• Monoisotopic Mass: 250.01361646
• SMILES: c1(nn(Cc2oc(nn2)S)cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccn(n1)Cc1nnc(o1)S)(F)F
• InChI: InChI=1S/C7H5F3N4OS/c8-7(9,10)4-1-2-14(13-4)3-5-11-12-6(16)15-5/h1-2H,3H2,(H,12,16)
• InChIKey: SNIUHPXTJFYEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-{[3-(trifluoromethyl)pyrazol-1-yl]methyl}-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD06660506
• PubChem SID: 164294543
• PubChem CID: 3768059

CALCULATED PROPERTIES

• Acid pKa: 6.002812
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1077667
• LogD (pH = 7.4): 0.093837574
• Log P: 1.2213411
• Molar Refractivity: 62.9114 cm^3
• Polarizability: 18.256079 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.657

Product Information

• Purity: 95%