01844nas a2200325   4500008004100000022001400041245011200055210006900167260009800236300001400334490000700348520076600355653001301121653001401134653001401148653000601162653000601168653001601174653000901190653000801199653001701207100002601224700002401250700001601274700002701290700002601317700002401343700002401367856012701391       2008                        eng d  a0749-158100aStructural elucidation of propargylated products of 3-substituted-1,2,4-triazole-5-thiols by NMR techniques0 aStructural elucidation of propargylated products of 3substituted  aTHE ATRIUM, SOUTHERN GATE, CHICHESTER PO19 8SQ, W SUSSEX, ENGLANDbJOHN WILEY & SONS LTDcDEC  a1168-11740 v463 a<p>Propargylation of 3-substituted-1,2,4-triazole-5-thiols, which predominantly exist as their thione tautomers, was carried out with the view to synthesize different heterocycles and study their biological activity. Three different products namely, a mono S-propargyl and two S,N-dipropargyl regioisomers, arising from N1/N2 substitution, were isolated and characterized. Unambiguous structural elucidation of the regioisomers of S,N-dipropargyl derivatives was achieved by means of (13)C-(1)H HMBC technique. The proportion of the regioisomers was found to vary with the substituent on the 1,2,4-triazole thiols. No product corresponding to N4 substitution was isolated from any of the reactions carried out. Copyright (C) 2008 John Wiley &amp; Sons, Ltd.</p>10a(1)H NMR10a(13)C NMR10a(15)N NMR10a110a210a4-triazoles10aHMBC10aNMR10aRegioisomers1 aChaudhary, Preeti, M.1 aChavan, Sayalee, R.1 aKavitha, M.1 aMaybhate, Shailaja, P.1 aDeshpande, Sunita, R.1 aLikhite, Anjali, P.1 aRajamohanan, P., R.  uhttps://library.ncl.res.in/content/structural-elucidation-propargylated-products-3-substituted-124-triazole-5-thiols-nmr-001968nas a2200289   4500008004100000022001400041245008100055210006900136260006700205300001200272490000700284520110000291653000601391653000601397653002501403653000901428653000801437653000901445653000901454653000801463653001701471653001401488100002301502700001701525700002401542856011201566       2013                        eng d  a0749-158100aGIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives0 aGIAODFT studies on 124triazole5thiones and their propargyl deriv  a111 RIVER ST, HOBOKEN 07030-5774, NJ USAbWILEY-BLACKWELLcDEC  a767-7740 v513 a<p>Density functional theory (DFT)/Becke-Lee-Yang-Parr (B3LYP) and gauge-including atomic orbital (GIAO) calculations were performed on a number of 1,2,4-triazole derivatives, and the optimized structural parameters were employed to ascertain the nature of their predominant tautomers. C-13 and N-15 NMR chemical shifts of 3-substituted 1,2,4-triazole-5-thiones and their propargylated derivatives were calculated via GIAO/DFT approach at the B3LYP level of theory with geometry optimization using a 6-311++G** basis set. A good agreement between theoretical and experimental C-13 and N-15 NMR chemical shifts could be found for the systems investigated. The data generated were useful in predicting N-15 chemical shifts of all the nitrogen atoms of the triazole ring, some of which could not be obtained in solution state N-15 HMBC/HSQC NMR measurements. The energy profile computed for the dipropargylated derivatives was found to follow the product distribution profile of regioisomers formed during propargylation of 1,2,4-triazole thiones. Copyright (c) 2013 John Wiley &amp; Sons, Ltd.</p>10a110a210a4-triazole-5-thiones10aC-1310aDFT10aGIAO10aN-1510aNMR10aRegioisomers10atautomers1 aPhalgune, Usha, D.1 aVanka, Kumar1 aRajamohanan, P., R.  uhttps://library.ncl.res.in/content/giaodft-studies-124-triazole-5-thiones-and-their-propargyl-derivatives-0