Synthesis, crystal structure and theoretical analysis of intermolecular interactions in two biologically active derivatives of 1,2,4-triazoles

Rahul Shukla, T. P. Mohan, B. Vishalakshi, Deepak Chopra

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

In the present study, we have synthesized and structurally characterized two biologically active derivatives of 1,2,4 triazoles, namely 3-(4-fluoro-3-phenoxyphenyl)-1-(piperidin-1-ylmethyl)-1H-1,2,4-triazole-5(4H)-thione (TR) and 1-((3-(4-fluoro-3-phenoxyphenyl)-5-(methylthio)-1H-1,2,4-triazol-1-yl)methyl)piperidine (TR1) via single crystal X-ray diffraction. Both the structures show the presence of various intermolecular interactions in the crystalline solid such as C[sbnd]H…F, C[sbnd]H…S, C[sbnd]H…N, C[sbnd]H…O, C[sbnd]H … π, and π … π intermolecular interactions. The role of these interactions in molecular packing was analyzed, and the nature of these interactions was evaluated through computational procedures using PIXEL. Hirshfeld analysis further reveals that the contribution of H…F interactions was more prominent towards packing as compared to H…N/O intermolecular interactions.

Original languageEnglish
Pages (from-to)426-434
Number of pages9
JournalJournal of Molecular Structure
Volume1134
DOIs
StatePublished - 15 Apr 2017
Externally publishedYes

Keywords

  • 1,2,4-Triazoles
  • Crystal structure
  • Hirshfeld analysis
  • Intermolecular interactions
  • PIXEL

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

Fingerprint

Dive into the research topics of 'Synthesis, crystal structure and theoretical analysis of intermolecular interactions in two biologically active derivatives of 1,2,4-triazoles'. Together they form a unique fingerprint.

Cite this