@article { ISI:000261163000013,
	title = {Structural elucidation of propargylated products of 3-substituted-1,2,4-triazole-5-thiols by NMR techniques},
	journal = {Magnetic Resonance in Chemistry},
	volume = {46},
	number = {12},
	year = {2008},
	month = {DEC},
	pages = {1168-1174},
	publisher = {JOHN WILEY \& SONS LTD},
	address = {THE ATRIUM, SOUTHERN GATE, CHICHESTER PO19 8SQ, W SUSSEX, ENGLAND},
	abstract = {<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>},
	keywords = {(1)H NMR, (13)C NMR, (15)N NMR, 1, 2, 4-triazoles, HMBC, NMR, Regioisomers},
	issn = {0749-1581},
	doi = {10.1002/mrc.2307},
	author = {Chaudhary, Preeti M. and Chavan, Sayalee R. and Kavitha, M. and Maybhate, Shailaja P. and Deshpande, Sunita R. and Likhite, Anjali P. and Rajamohanan, P. R.}
}
@article { ISI:000326674800001,
	title = {GIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives},
	journal = {Magnetic Resonance in Chemistry},
	volume = {51},
	number = {12},
	year = {2013},
	month = {DEC},
	pages = {767-774},
	publisher = {WILEY-BLACKWELL},
	address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA},
	abstract = {<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>},
	keywords = {1, 2, 4-triazole-5-thiones, C-13, DFT, GIAO, N-15, NMR, Regioisomers, tautomers},
	issn = {0749-1581},
	doi = {10.1002/mrc.4012},
	author = {Phalgune, Usha D. and Vanka, Kumar and Rajamohanan, P. R.}
}
