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Synthesis and molecular structure of 1,5-diphenyl-3-chloromethylthio-1H-1,2,4-triazole

Xin Wang

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Abstract

1,5-Diphenyl-3-chloromethylthio-1H-1,2,4-triazole was prepared from the reaction between 1-benzoyl-3-phenylaminothiourea and dichloromethane.Its structure was characterized by IR,1H NMR,13C NMR,HRMS spectra and X-ray diffraction.The crystal was monoclinic,space groupP21/c,a= 9.5303(14),b=18.622(2),c=8.8307(13),β=116.767(3)°,Z= 4,V=1399.3(3)3,Dc =1.433 g/cm3,μ(MoKα)=0.414 mm-1,F(000)=624,the final R=0.0466 and ωR=0.1027 for 2827 observed reflections(I 2σ(I)).

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What this paper is about

1,5-Diphenyl-3-chloromethylthio-1H-1,2,4-triazole was prepared from the reaction between 1-benzoyl-3-phenylaminothiourea and dichloromethane.Its structure was characterized by IR,1H NMR,13C NMR,HRMS spectra and X-ray diffraction.The crystal was monoclinic,space groupP21/c,a= 9.5303(14),b=18.622(2),c=8.8307(13),β=116.767(3)°,Z= 4,V=1399.3(3)3,Dc =1.433 g/cm3,μ(MoKα)=0.414 mm-1,F(000)=624,the final R=0.0466 and ωR=0.1027 for 2827 observed reflections(I 2σ(I)).

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Available abstract

1,5-Diphenyl-3-chloromethylthio-1H-1,2,4-triazole was prepared from the reaction between 1-benzoyl-3-phenylaminothiourea and dichloromethane.Its structure was characterized by IR,1H NMR,13C NMR,HRMS spectra and X-ray diffraction.The crystal was monoclinic,space groupP21/c,a= 9.5303(14),b=18.622(2),c=8.8307(13),β=116.767(3)°,Z= 4,V=1399.3(3)3,Dc =1.433 g/cm3,μ(MoKα)=0.414 mm-1,F(000)=624,the final R=0.0466 and ωR=0.1027 for 2827 observed reflections(I 2σ(I)).

Key concepts: Monoclinic crystal system, Dichloromethane, Crystal structure, Triazole, Proton NMR, Chemistry, Carbon-13 NMR, 1,2,4-Triazole

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Synthesis and molecular structure of 1,5-diphenyl-3-chloromethylthio-1H-1,2,4-triazole — Research Paper | ScholarLens