New 1,3,4-thiadiazol derivatives: Synthesis, computational study and X-Ray

Unluer D., Dugdu E., Emirik M., ŞAHİN O., ÜNVER Y., SANCAK K.

JOURNAL OF MOLECULAR STRUCTURE, vol.1207, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1207
  • Publication Date: 2020
  • Doi Number: 10.1016/j.molstruc.2020.127733
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Karadeniz Technical University Affiliated: Yes


In this study, 4-hydroxyphenyl-3H-1,2,4-triazol-3-one derivatives (la-d), cyanomethoxyphenyl-3-alkyl/aryl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-acetonitriles (2a-d) and bis amino-1,3,4-thiadiazol-5-alkyl/aryl-2,4-dihydro-3H-1,2,4-triazol-3-one (3a-d) were synthesized. The new compounds were characterized by elemental analyses, IR, H-1 NMR, C-13 NMR and mass spectral studies. The molecular structure of compound 2c was determined by X-ray diffraction. Vibrational data, H-1 NMR and C-13 NMR chemical shifts of compound 3 b were obtained by DET/B3LYP/6-311++G(d,p) method and theoretical spectral data were compared with the experimental ones. Furthermore, Gauswiev 5.0 was used to visualize the results of the computation MEP surface for compound 3 b. (C) 2020 Elsevier B.V. All rights reserved.