4-[4-(2-Methyl-2-propanyl)phenyl]-5-thioxo-1,2,4-triazolidin-3-one
[CAS# 680217-67-8]

Identification

• Name: 4-[4-(2-Methyl-2-propanyl)phenyl]-5-thioxo-1,2,4-triazolidin-3-one
• Synonyms: 4-[4-(tert-butyl)phenyl]-5-mercapto-2,4-dihydro-3H-1,2,4-triazol-3-one; ZINC04289392
• Molecular Formula: C₁₂H₁₅N₃OS
• Molecular Weight: 249.33
• CAS Registry Number: 680217-67-8
• SMILES: O=C2NNC(=S)N2c1ccc(cc1)C(C)(C)C
• InChI: 1S/C12H15N3OS/c1-12(2,3)8-4-6-9(7-5-8)15-10(16)13-14-11(15)17/h4-7H,1-3H3,(H,13,16)(H,14,17)
• InChIKey: WXCSEBGXQSTJAK-UHFFFAOYSA-N

Properties

• Density: 1.284g/cm³ (Cal.)
• Refractive index: 1.651 (Cal.)