1-benzoyl(1,2,4-triazol-3-yl)thiourea [BTThU] ligand and its [dimethyltin(IV), Pd(II) and Cu(II)] complexes are synthesized. The complexes are formed in molar ratio Cu(BTThU)₂, DMT(BTThU)₂ and Pd(BTThU)₂. The characterization has been done by using different physicochemical methods as elemental analyses, IR, ¹H NMR DMSO‑d₆ and molar conductance measurements. The stability constants of the formed species that produced from the interaction of [BTThU] with dimethyltin(IV) [DMT], dibutyltin(IV) [DBT] and diphenyltin(IV) [DPT] were determined potentiometrically using the non-linear least-square program MINIQUAD-75 in 50% ethanol–water mixture and 0.1 M ionic strength at 25 °C. Concentration distribution diagrams for these system were evaluated. The theoretical conformational structure analyses were performed using density functional theory for thiol and thione tautomeric forms of [BTThU] ligand and its complex at B3LYP functional with 6-311G basis set for ligand and LANL2DZ basis set for complex. The theoretical vibrational frequency values of the optimized structures were calculated. The charge distribution within the ligand and its dimethyltin(IV) complex was calculated using Mulliken population analysis of [MPA] and natural population analysis [NPA]. The biological activity of BTThU ligand and its dimethyltin(IV) complex were tested in vitro against some selected species of fungi and bacteria. The hepatocellular antitumor effect of all compounds was investigated.

合成了1-苯甲酰基（1,2,4-三唑-3-基）硫脲[BTThU]配体及其[二甲基锡（IV），Pd（II）和Cu（II）]配合物。以Cu（BTThU）₂，DMT（BTThU）₂和Pd（BTThU）_2的摩尔比形成络合物。通过使用不同的物理化学方法作为元素分析，IR，¹ H NMR DMSO- d ₆进行了表征和摩尔电导测量。由[BTThU]与二甲基锡（IV）[DMT]，二丁基锡（IV）[DBT]和二苯基锡（IV）[DPT]相互作用产生的所形成物质的稳定常数使用非线性最小二乘电位法进行电位测定。在50％乙醇-水混合物中的方形程序MINIQUAD-75，在25°C时的离子强度为0.1M。评估了这些系统的浓度分布图。使用[BTThU]配体的硫醇和硫酮互变异构体形式的密度泛函理论进行理论构象结构分析，其中B3LYP的配体具有6-311G的配体基和LANL2DZ的配体。计算了优化结构的理论振动频率值。使用[MPA]的Mulliken种群分析和[NPA]的自然种群分析计算配体及其二甲基锡（IV）配合物中的电荷分布。体外测试了BTThU配体及其二甲基锡（IV）配合物对某些选定种类的真菌和细菌的生物活性。研究了所有化合物的肝细胞抗肿瘤作用。