Abstract
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 orbitals, 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 multi-dentate ligand to coordinate with various metallic ions. Calculation of the second order optical nonlinearity was also carried out. The thermodynamic properties of C0p,m, S0m and H0m were calculated and correlative equations between the thermodynamic properties and temperatures were also obtained.
Highlights
Compounds containing a 1H-1,2,4-triazole group and its derivatives are of great interest because they exhibit fungicidal and plant-growth regulating activity [1,2]
In previous papers [4,5,6,7,8], we have reported several new compounds containing the 1,2,4-triazole moiety. 1,2,4-Triazole-5-thiones are important triazole derivatives and many mono, di- and tri-substituted 1,2,4-triazole-5-thiones have been reported [9,10,11,12], but, to our knowledge, no structural data obtained either by experimental or theoretical methods have been reported so far for the title compound, 3-phenylamino-4-phenyl-1,2,4triazole-5-thione
There have been no reports on the bioactivities of this compound till so we have synthesized the title compound and determinations of its bioactivities are currently in progress
Summary
Compounds containing a 1H-1,2,4-triazole group and its derivatives are of great interest because they exhibit fungicidal and plant-growth regulating activity [1,2]. 1,2,4-Triazole-5-thiones are important triazole derivatives and many mono-, di- and tri-substituted 1,2,4-triazole-5-thiones have been reported [9,10,11,12], but, to our knowledge, no structural data obtained either by experimental or theoretical methods have been reported so far for the title compound, 3-phenylamino-4-phenyl-1,2,4triazole-5-thione.
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