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

• ChemBase ID: 35233
• Molecular Formular: C7H8N4OS
• Molecular Mass: 196.22962
• Monoisotopic Mass: 196.0418819
• SMILES: c1(oc(nn1)S)Cn1nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)Cc1nnc(o1)S
• InChI: InChI=1S/C7H8N4OS/c1-5-2-3-11(10-5)4-6-8-9-7(13)12-6/h2-3H,4H2,1H3,(H,9,13)
• InChIKey: SAAOPXZRPWGIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04970028
• PubChem SID: 160998540
• PubChem CID: 7017740

CALCULATED PROPERTIES

• Acid pKa: 6.626864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05805295
• LogD (pH = 7.4): -0.6646734
• Log P: 0.08901252
• Molar Refractivity: 61.9012 cm^3
• Polarizability: 18.522963 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