35572-84-0

Upstream product

• 103-71-9 phenyl isocyanate 
• 5351-69-9 4-Phenyl-3-thiosemicarbazide 
• 103-72-0 phenyl isothiocyanate 
• 537-47-3 4-phenyl-semicarbazide 

Downstream Products

• 14132-84-4 4?phenyl?3?(phenylamino)?1H?1,2,4?triazole?5(4H)?thione 
• 7746-65-8 5-(benzylsulfanyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one 

Relevant academic research and scientific papers

Synthesis, crystal structure and quantum chemical study on 3-phenylamino-4-phenyl-1,2,4-triazole-5-thione

3-Phenylamino-4-phenyl-1,2,4-triazole-5-thione was synthesized and characterized by elemental analysis, IR and X-ray single crystal diffraction. Density functional theory calculations of the structure, natural bond orbitais, atomic charge distributions and thermodynamic functions of the title compound were performed at B3LYP/ 6-311G** and PBE1PBE/6-311G **levels of theory, respectively. NPA atomic charge distributions indicate that the title compound can be used as a potential multidentate ligand to coordinate with various metallic ions. Calculation of the second order optical nonlinearity was also carried out. The thermodynamic properties of Cp,m0, Sm0 and 77°m were calculated and correlative equations between the thermodynamic properties and temperatures were also obtained.

Synthesis of substituted-δ2-1,2,4-triazolin-5-ones and S-substituted isothiobiureas from 1-aryl/alkyl-6-phenyl-2-thiobiureas

Reaction of 1-aryl/alkyl-6-phenyl-2-thiobiureas 1 with BnCl and BuI in neutral medium at reflux temperature resulted in the formation of the S-alkylated isothiobiureas 2 and 1,2,4-triazolin-5-one derivatives 3. A convenient route to 2 is also reported.