Tag: M.W=100-150

Al-Azmi, Amal published the artcileAlkylation of azoles: synthesis of new heterocyclic-based AT₁-non-peptide angiotensin (II) receptor antagonists, COA of Formula: C4HN5, the publication is Journal of Heterocyclic Chemistry (2007), 44(3), 515-520, database is CAplus.

Several analogs of Losartan (I) were synthesized as potential non-peptide angiotensin (II) receptor antagonists. In these non-peptide analogs, e.g., II, the tetrazole and the substituted imidazole rings of Losartan were replaced, resp., by a carboxylic acid function or its Me ester and substituted triazole, imidazole or benzimidazole moieties. The biphenyl bromide precursor (BPE) used to introduce the linker between the acid/ester function and the heterocyclic moiety was synthesized using Suzuki biphenyl coupling and then incorporated into the target mol. by simple nucleophilic substitution. The fixed N-aryl isomeric forms of several azole and benzimidazole tautomers were successfully separated by HPLC using 50% aqueous acetonitrile as eluent. Intermediate reaction products and final target compounds were fully characterized spectroscopically.

Journal of Heterocyclic Chemistry published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C4HN5, COA of Formula: C4HN5.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Maalouf, M. published the artcileStudy of proton conductivity of triazole-based electrolytes for high temperature fuel cell applications, Recommanded Product: 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is ECS Transactions (2010), 25(33), 19-25, database is CAplus.

4,5-Dicyano-1H-[1,2,3]-Triazole (DCTz) is a possible water replacement for proton transport in high temperature polymer electrolyte membranes since it exhibits a favorable proton affinity. In this study, some properties of DCTz doped with Trifluoromethanesulfonic Acid (TFMSA) and Heptadecafluorooctanesulfonic acid (C₈HO₃F₁₇S-HDSA) are investigated. Thermal anal. as well as FTIR data indicated the formation of the salts. After proving to be stable up to 140°C, DCTz, DCTz_TFMSA and DCTz_HDSA salts were formed into membranes in a Polyacrylonitrile (PAN) polymeric binder. Thermogravimetric anal. (TGA) showed that adding the acid increases the stability of the membranes. Electrochem. measurements showed that the acid loading increases the conductivity of these polymeric membranes. Thus, a DCTZ_TFMSA doped PAN membrane has higher conductivity than a DCTZ doped PAN membrane over a temperature range of 20°C to 160°C at low relative humidity (RH). Similarly, increasing the weight % of DCTz_TFMSA in PAN membranes leads to an improved conductivity by an order of magnitude.

ECS Transactions published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C4HN5, Recommanded Product: 1H-1,2,3-Triazole-4,5-dicarbonitrile.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Subbaraman, R. published the artcileTriazole and triazole derivatives as proton transport facilitators in polymer electrolyte membrane fuel cells, Category: triazoles, the publication is Solid State Ionics (2009), 180(20-22), 1143-1150, database is CAplus.

Some basic aspects pertaining to the application of triazole and its derivatives as proton transport facilitators for membranes for high temperature fuel cell operations are investigated. Performance as proton transport facilitators is studied for compounds in their native solid state and as a dopant in a polymer membrane. Some key parameters which influence the proton transport in the system are the proton affinity, pKa or acidity, activation energy and the ease of formation of hydrogen bonding network. Theor. calculations of the proton affinity of the compounds are presented. The effect of proton affinity of the compound on the activation energies for proton transport is investigated. Proton conductivity is measured for acid doped triazoles in both pellet form (powder triazole mixed with acid) and in composite forms wherein the acid group is contained in a polymer matrix. The effect of formation of a hydrogen bonding network by the triazoles and its impact on the proton conductivity are studied. Also, the effect of ion exchange capacity (IEC) of the host polymeric electrolytes and loading of triazoles in the composites were investigated.

Solid State Ionics published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C16H24BF4Ir, Category: triazoles.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Subbaraman, R. published the artcileTriazole and triazole derivatives as proton transport facilitators in polymer electrolyte membrane fuel cells, SDS of cas: 53817-16-6, the publication is Solid State Ionics (2009), 180(20-22), 1143-1150, database is CAplus.

Some basic aspects pertaining to the application of triazole and its derivatives as proton transport facilitators for membranes for high temperature fuel cell operations are investigated. Performance as proton transport facilitators is studied for compounds in their native solid state and as a dopant in a polymer membrane. Some key parameters which influence the proton transport in the system are the proton affinity, pKa or acidity, activation energy and the ease of formation of hydrogen bonding network. Theor. calculations of the proton affinity of the compounds are presented. The effect of proton affinity of the compound on the activation energies for proton transport is investigated. Proton conductivity is measured for acid doped triazoles in both pellet form (powder triazole mixed with acid) and in composite forms wherein the acid group is contained in a polymer matrix. The effect of formation of a hydrogen bonding network by the triazoles and its impact on the proton conductivity are studied. Also, the effect of ion exchange capacity (IEC) of the host polymeric electrolytes and loading of triazoles in the composites were investigated.

Solid State Ionics published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C14H10N2O, SDS of cas: 53817-16-6.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Subbaraman, Ram published the artcile4,5-Dicyano-1H-[1,2,3]-Triazole as a Proton Transport Facilitator for Polymer Electrolyte Membrane Fuel Cells, Name: 1H-1,2,3-Triazole-4,5-dicarbonitrile, the publication is Journal of the American Chemical Society (2007), 129(8), 2238-2239, database is CAplus and MEDLINE.

High proton conductivity with limited or no dependence on humidity is the desired property for proton exchange membrane for use in a fuel cell operating >100°. Proton exchange facilitators are designed to aid in transport of protons at low humidity conditions by acting as a proton bridge. The presence of intermol. hydrogen bonding in these compounds gives a proton conducting network where the proton hopping is enabled by the amphoteric nature of these neutral mols. The authors report 4,5-dicyano-1H-[1,2,3]-triazole (DCTz) as an active proton transport facilitator for PEM fuel cells. The authors observe conductivities ∼1 mS/cm in dry conditions at 100° for composites of DCTz with polyacrylonitrile in the absence of any external proton sources. High acidity of N-H proton as well as existence of a hydrogen-bonded network in DCTz leads to facile proton transport through the membrane in the absence of humidity. Diffusion measurements from NMR experiments further confirm the existence of local proton conducting structures over the long range. Electrochem. stability of DCTz in the potential window of interest offers addnl. advantage for the use of this material in PEM fuel cells.

Journal of the American Chemical Society published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C12H19BrS, Name: 1H-1,2,3-Triazole-4,5-dicarbonitrile.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Zhang, Xueli published the artcileA simple, fast and convenient new method for predicting the stability of nitro compounds, Product Details of C2H2N4O2, the publication is Journal of Computer-Aided Molecular Design (2015), 29(5), 471-483, database is CAplus and MEDLINE.

A new method has been proposed to understand and predict the stability of nitro compounds This method uses the maximum electron densities at the critical points of two N-O bonds of nitro groups (ρ_max), and it is more simple and faster than the existing methods and applicable to bigger systems. The correlations between the ρ_max and total energy (E), bond lengths (R_C-NO2, R_N-NO2 and R_O-NO2), bond dissociation energy (BDE), and impact sensitivity (h₅₀) reveal that the mol. stability, which can be reflected by E, R, BDE and h₅₀, generally decreases with the increasing ρ_max. The compound with the larger ρ_max is less stable. For the nitrating reaction, the smaller ρ_max of the product generally implies the easier and faster reaction and the higher occurrence ratio of the product. Therefore, ρ_max can be applied to predict the stability of nitro compounds and the easiness of the nitrating reaction.

Journal of Computer-Aided Molecular Design published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C12H23N3S, Product Details of C2H2N4O2.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

McOwen, Dennis W. published the artcileAnion Coordination Interactions in Solvates with the Lithium Salts LiDCTA and LiTDI, Related Products of triazoles, the publication is Journal of Physical Chemistry C (2014), 118(15), 7781-7787, database is CAplus.

Lithium 4,5-dicyano-1,2,3-triazolate (LiDCTA, 15) and lithium 2-trifluoromethyl-4,5-dicyanoimidazole (LiTDI, 16) are two salts proposed for lithium battery electrolyte applications, but little is known about the manner in which the DCTA^– and TDI^– anions coordinate Li⁺ cations. To explore this in depth, crystal structures are reported here for two solvates with LiDCTA-(G2)₁:LiDCTA (3) and (G1)₁:LiDCTA (2) with diglyme and monoglyme, resp.; and seven solvates with LiTDI-(G1)₂:LiTDI (5), (G2)₂:LiTDI (6), (G3)₁:LiTDI (7), (THF)₁:LiTDI (9), (EC)₁:LiTDI (10), (PC)₁:LiTDI (11), and (DMC)_1/2:LiTDI (12) with monoglyme, diglyme, triglyme, THF, ethylene carbonate, propylene carbonate, and di-Me carbonate, resp. These latter solvate structures are compared with the previously reported acetonitrile (AN)₂:LiTDI structure. The solvates indicate that the LiTDI salt is much less associated than the LiDCTA salt and that the ions in LiTDI, when aggregated in solvates, have a very similar TDI^–···Li⁺ cation mode of coordination through both the anion ring and cyano nitrogen atoms. Such coordination facilitates the formation of polymeric ion aggregates, instead of dimers. Insight into such ion speciation is instrumental for understanding the electrolyte properties of aprotic solvent mixtures with these salts.

Journal of Physical Chemistry C published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C4HN5, Related Products of triazoles.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Oziminski, Wojciech P. published the artcileDFT studies on tautomerism of C5-substituted 1,2,3-triazoles, Name: 5-Nitro-1H-1,2,3-triazole, the publication is Journal of Molecular Structure (2003), 697-704, database is CAplus.

DFT (B3PW91/6-311++G**), ab initio (HF/6-311++G**), and single point CCSD(T)/6-311++G**//B3PW91/6-311++G** calculations were performed to investigate the stability and tautomerism of the C5-substituted 1,2,3-triazoles. Three different tautomers are possible for the substituted 1,2,3-triazoles: N1-H, N2-H, and N3-H. For all the substituents applied, the most stable is the N2-H tautomer. Out of the two less stable tautomers, N1-H and N3-H, the -F, -CFO, -CH₃, -CHO, -Cl, -CN, -CONH₂, -NH₂, -NO₂, and -OH substituents stabilize the N3-H tautomer, whereas only the -BH₂, -BF₂, and -COOH substituents stabilize the N1-H form. The relative stability of the C5-substituted 1,2,3-triazoles tautomerism is strongly influenced by the possibility for intramol. interactions (both attractive and repulsive) between substituent and protons located either at N1 or N3 atom. For all the mols. studied, the Gibbs free energy at 0 and 298 K was estimated, too.

Journal of Molecular Structure published new progress about 14544-45-7. 14544-45-7 belongs to triazoles, auxiliary class Triazoles, name is 5-Nitro-1H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Name: 5-Nitro-1H-1,2,3-triazole.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Oziminski, Wojciech P. published the artcileDFT studies on tautomerism of C5-substituted 1,2,3-triazoles, Computed Properties of 84406-63-3, the publication is Journal of Molecular Structure (2003), 697-704, database is CAplus.

DFT (B3PW91/6-311++G**), ab initio (HF/6-311++G**), and single point CCSD(T)/6-311++G**//B3PW91/6-311++G** calculations were performed to investigate the stability and tautomerism of the C5-substituted 1,2,3-triazoles. Three different tautomers are possible for the substituted 1,2,3-triazoles: N1-H, N2-H, and N3-H. For all the substituents applied, the most stable is the N2-H tautomer. Out of the two less stable tautomers, N1-H and N3-H, the -F, -CFO, -CH₃, -CHO, -Cl, -CN, -CONH₂, -NH₂, -NO₂, and -OH substituents stabilize the N3-H tautomer, whereas only the -BH₂, -BF₂, and -COOH substituents stabilize the N1-H form. The relative stability of the C5-substituted 1,2,3-triazoles tautomerism is strongly influenced by the possibility for intramol. interactions (both attractive and repulsive) between substituent and protons located either at N1 or N3 atom. For all the mols. studied, the Gibbs free energy at 0 and 298 K was estimated, too.

Journal of Molecular Structure published new progress about 84406-63-3. 84406-63-3 belongs to triazoles, auxiliary class Triazole,Nitro Compound, name is 4-Nitro-2H-1,2,3-triazole, and the molecular formula is C2H2N4O2, Computed Properties of 84406-63-3.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics

Pinillos, M. Teresa published the artcileRhodium complexes of 4,5-dicyano-1,2,3-triazole, Quality Control of 53817-16-6, the publication is Journal of Organometallic Chemistry (1988), 338(3), 411-19, database is CAplus.

Neutral bi- and mononuclear dicyanotriazolate (DcTz) complexes of formulae [Rh₂(μ-DcTz)₂L₂L’₂ [L₂ = L’₂ = diolefin; L = CO, L’ = PPh₃, P(OPh)₃; L = L’ = P(OPh)₃; L₂ = 1,5-cyclooctadiene (COD), L’ = P(OPh)₃] and [Rh(DcTz)L₂L’] (L₂ = diolefin, L’ = PPh₃; L = PPh₃, L’ = CO) and the ionic derivative [Rh(dppe)₂][DcTz] [dppe = 1,2-bis(diphenylphosphino)ethane] have been prepared New heteroatom-bridged complexes of formula [Rh₂(μ-DcTz)(μ-X)(COD)L₂] (L₂ = COD, L = CO, X = Cl, N₃) have been obtained by treating [Rh₂(μ-DcTz)₂(COD)₂] with [Rh₂(μ-Cl)₂(L₂)₂] or with NaN₃. The properties of [Rh₂(μ-DcTz)(μ-N₃)(COD)(CO)₂] and the related derivative, [Rh₂(μ-DcTz)(μ-N₃)(CO)₄] indicate the presence of intermol. interactions. Some oxidative addition reaction of I₂, MeI and HgCl₂ to [Rh₂(μ-DcTc)₂(CO)₂(PPh₃)₂] have been examined

Journal of Organometallic Chemistry published new progress about 53817-16-6. 53817-16-6 belongs to triazoles, auxiliary class Triazoles, name is 1H-1,2,3-Triazole-4,5-dicarbonitrile, and the molecular formula is C4HN5, Quality Control of 53817-16-6.

Referemce:
https://en.wikipedia.org/wiki/1,2,3-Triazole,
Triazoles – an overview | ScienceDirect Topics