A study on 4-acylamino-4,5-dihydro-1H-1,2,4-triazol-5-ones

Five novel 3-alkyl-4-phenylacetylamino-4,5-dihydro-1H-1,2,4-triazol-5-ones (2) were synthesized by the reactions of 3-alkyl-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones (1) with phenylacetyl chloride and characterized by elemental analyses and IR, 1HNMR, 13C-NMR and UV spectral data. The newly synthesized compounds 2 were titrated potentiometrically with tetrabutylammonium hydroxide in four non-aqueous solvents such as isopropyl alcohol, tert-butyl alcohol, acetonitrile and N,N-dimethylformamide, and the half-neutralization potential values and the corresponding pKa values were determined for all cases. In addition, these new compounds and five recently reported 3-alkyl-4-(pmethoxybenzoylamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (3) were screened for their antioxidant activities.     

Synthesis and GIAO NMR calculations for some new 4,5-dihydro-1H-1,2,4-triazol-5-one derivatives: comparison of theoretical and experimental 1H and 13C chemical shifts

Four novel 3-alkyl(aryl)-4-(4-methoxycarbonylbenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (2) were synthesized by the reactions of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones (1) with methyl 4-formylbenzoate and characterized by elemental analyses and IR, 1H NMR, 13C NMR and UV spectral data. In addition, isotropic 1H and 13C nuclear magnetic shielding constants of 2 were obtained by the gauge-including-atomic-orbital (GIAO) method at the B3LYP density functional level. The geometry of each compound was optimized using the 6-311G basis set.     

Unveiling the synthesis of spirocyclic,tricyclic, and bicyclic triazolooxazines from intramolecular [3 + 2] azide-alkyne cycloadditions with a molecular electron density theory perspective

Structural Chemistry - The intramolecular [3+2] cycloaddition (32CA) reactions of azido alkynes leading to spirocyclic, tricyclic, and bicyclic triazolooxazines has been studied within the...     

Vibrational assignment of 4-amino-3-penten-2-one

The infrared and Raman spectra of 4-amino-3-penten-2-one and its two deuterated analogous have been measured. Comparison between the spectra recorded with two techniques, density functional theory (DFT) calculations and the spectral behavior upon deuteration was used for assignment of the vibrational spectra of the titled compound. DFT suggests a relatively strong intramolecular bent hydrogen bond with N...O distance in the range of 2.64-2.67 A, which is in agreement with the observed vNH at 3180 cm(-1). Existence of an intermolecular hydrogen bond is also shown in both solid and solution phases. The spectroscopic data support the enamine structure for this compound rather than imine structure.     

Improvement of the mechanical and rheological properties of HDPE/PET/MWCNT nanocomposites

High density polyethylene (HDPE)/poly (ethylene terephthalate) (PET) (90/10 wt.%) blends and HDPE/PET/multi-walled carbon nanotubes (MWCNTs) nanocomposites were prepared by melt mixing process, and the influence of MWCNTs on the mechanical and rheological properties of the nanocomposites was investigated. MWCNTs were added up to 5 wt.% in the HDPE/PET matrix. Transmission electron microscopy images reveal that the MWCNTs were homogeneously dispersed in the HDPE/PET matrix. Improvement of mechanical properties was observed by the addition of MWCNTs compared with HDPE/PET blends. Prominent increases in the complex viscosity and storage modulus of the nanocomposites were found with increasing MWCNT content.     

Synthesis, acidity and antioxidant properties of some novel 3,4-disubstituted-4,5-dihydro-1H-1,2,4-triazol-5-one derivatives

3-Alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones 2a-g reacted with 4-diethylaminobenzaldehyde to afford the corresponding 3-alkyl(aryl)-4-(4-diethyl-aminobenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones 3a-g. The acetylation reactions of compounds 3a-e were investigated and compounds 4a-e were thus obtained. The new compounds were characterized using IR, (1)H-NMR, (13)C-NMR, UV and MS spectral data. In addition, the newly synthesized compounds 3a-g were titrated potentiometrically with tetrabutylammonium hydroxide in four non-aqueous solvents such as isopropyl alcohol, tert-butyl alcohol, acetone and N,N-dimethylformamide (DMF), and the half-neutralization potential values and the corresponding pKa values were determined for all cases. Moreover, 3 and 4 type compounds were also screened for their antioxidant activities.     

Weighted Rogers–Ramanujan partitions and Dyson crank

In this paper, we refine a weighted partition identity of Alladi. We write formulas for generating functions for the number of partitions grouped with respect to a partition statistic other than the norm. We tie our weighted results as well as the different statistics with the crank of a partition. In particular, we prove that the number of partitions into even number of distinct parts whose odd-indexed parts’ sum is n is equal to the number of partitions of n with non-negative crank.     

N,N,5-trimethyl-1H-benzothiopyrano[4,3,2-cd]-indazole-1-ethanamine — A novel heterocycle

Treatment of thioxanthenone 6 with N-(2-dimethylaminoethyl)hydrazine led to the benzothiopyranoin-dazole 3 , a novel heterocycle, along with the expected compound 8 .     

1H-NMR spectra of some ditriazolyls and ditriazolyalkanes

Summary The proton magnetic resonance spectra of 12 azoles were measured in neutral and acidic solvents. The protonation shifts observed by comparison of the spectra inDMSO-d ₆ andTFA were attributed to an amidinium type resonance of the resulting cations. The synthesis and characterization of the azoles are also discussed.

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¹H-NMR-Spektren einiger Ditriazolyle und Ditriazolylalkane

Zusammenfassung Es wurden die¹H-NMR-Spektren von 12 Azol-Verbindungen in neutralem (DMSO-d ₆) und azidischem (TFA) Lösungsmittel gemessen und die chemischen Verschiebungswerte verglichen. Der Unterschied beider Werte beruht höchstwahrscheinlich auf einer Amidinium-Typ Resonanz der im azidischen Bereich entstandenen Kationen. Im Rahmen dieser Arbeit wurden 12 Azol-Verbindungen synthetisiert und beschrieben.

     

Hindered rotation around the N(sp2)-C(sp3) single bond in 2,4,6-trimethyl-N-alkylpyridinium cations:H DNMR analysist

Pairwise chemical shift nonequivalence of the 2,6-methyl and 3,5-protons in ¹H NMR spectra, as well as of the 2,6-methyl, 2,6-ring and 3,5-ring carbons in ¹³C NMR spectra, was observed for N-alkyl-2,4,6-trimethylpyridinium salts 2. Dynamic NMR spectroscopy demonstrates appreciably higher activation free energies ΔG^# for rotation around the N(sp²)-C(sp³ bond than ΔG# for the analogously substituted mesityl derivatives, in agreement with the shorter N-C bond distance than for the C-C bond.