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7,9-Diallyl-6-methyl-7H-1,2,4-triazolo[4,3-b][1,2,4]triazepin-8(9H)-one.

ABSTRACT: The title compound, C(12)H(15)N(5)O, features a triazolyl ring fused with a seven-membered triazepinyl ring; the latter ring adopts a boat conformation with the allyl-bearing C atom as the prow and the C and N fused-ring atoms as the stern.

SUBMITTER: Zemama RM

PROVIDER: S-EPMC2969987 | biostudies-literature |

REPOSITORIES: biostudies-literature

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6-Methyl-7,7,9-tripropargyl-7H-1,2,4-triazolo[4,3-b][1,2,4]triazepin-8(9H)-one.

Project description:The title compound, C(15)H(13)N(5)O, features a triazolyl ring fused with a seven-membered triazepinyl ring; the latter ring adopts a boat conformation (with the propargyl-bearing C atom as the prow and the fused-ring C/N atoms as the stern).

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Crystal structure of 6,9-dimethyl-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazepin-8(9H)-one 0.40-hydrate.

Project description:In the mol-ecule of the title compound, C7H9N5O·0.40H2O, the seven-membered heterocyclic ring exhibits a boat conformation, whereas the five-membered triazole ring is almost planar (r.m.s. deviation = 0.005 Å). In the crystal, centrosymmetric dimers are linked by pairs of C-H⋯O hydrogen bonds into dimers, which are further connected via O-H⋯N and C-H⋯N hydrogen bonds, forming a three-dimensional network. The structure contains a partially occupied water mol-ecule lying on a twofold axis with an occupancy factor of 0.4.

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2-Methyl-1,2,4-triazolo[4,3-a]pyridin-2-ium tetra-fluoroborate.

Project description:In the title salt, C7H8N3 (+)·BF4 (-), the 1,2,4-triazolo[4,3-a]pyridinium cation is planar [maximum deviation of 0.016?(2)?Å for all non-H atoms]. The cation and anion constitute a tight ionic pair with an F?N [2.911?(4)?Å] inter-molecular attractive inter-action. The ionic pairs form dimers via stacking inter-actions between inversion-related cations, the normal distance between the cation planes being 3.376?(5)?Å. The dimers are packed in stacks along the a axis and linked via C-H?F hydrogen bond, forming a three-dimensional network.

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6-Chloro-3-(3-methyl-phen-yl)-1,2,4-triazolo[4,3-b]pyridazine.

Project description:The title compound, C(12)H(9)ClN(4), was prepared from dichloro-pyridazine and tolyl-tetra-zole in a nucleophilic biaryl coupling followed by thermal ring transformation. The mol-ecule is essentially planar (r.m.s. deviation for all non-H atoms = 0.036?Å) and an intra-molecular C-H?N hydrogen bond occurs. In the crystal, the mol-ecules form dimers connected via ?-? inter-actions [centroid-centroid distance = 3.699?(2)?Å], which are further connected to neighbouring mol-ecules via C-H-N bonds. The bond lengths in the pyridazine ring system indicate a strong localization of the double bonds and there is a weak C-Cl bond [1.732?(3)?Å].

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Synthesis, biological activity and molecular modeling study of novel 1,2,4-triazolo[4,3-b][1,2,4,5]tetrazines and 1,2,4-triazolo[4,3-b][1,2,4]triazines.

Project description:Different novel 1,2,4-triazolo[4,3-b][1,2,4,5]tetrazines and 1,2,4-triazolo[4,3-b][1,2,4]triazines have been obtained from heterocyclization of 3-substituted-4-amino-5-substituted-amino-1,2,4-triazoles (3a-d) and 3-substituted-4-amino-5-hydrazino-1,2,4-triazoles (9a,b) with (α and β) bifunctional compounds like chloromethyl biphenyl-phosphanoxide, pyruvic acid, phenacyl bromide, diethyl oxalate, triethyl orthoformate, triethyl phosphite, fluorinated benzaldehydes, carbon disulfide and ethyl chloroformate under different experimental settings. Fourier transformer infrared analysis (FTIR), Proton nuclear magnetic resonance (1H NMR) and 13C nuclear magnetic resonance (13C NMR), as well as that of the mass spectral data, were used as the appropriate characterization techniques for the chemical structures of all newly synthesized compounds. The newly prepared compounds were examined as an anti-inflammatory, antibacterial agents (against E. coli (Escherichia coli) and P. aeruginosa (Pseudomonas aeruginosa) as examples for Gram-negative bacteria and S. aureus (Staphylococcus aureus) as examples for Gram-positive bacteria), as well as antifungal (against C. albicans (Candida albicans)) agents. The newly prepared compound showed high antibacterial, antifungal, and anti-inflammatory activities in comparing with the commercial antibiotics Indomethacin, Nalidixic acid, Imipenem, and Nystatin. Docking of the most active compounds was performed depending on the results of antibacterial screening and the anti-inflammatory assay.

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Ethyl 5-methyl-7-phenyl-1,2,4-triazolo[4,3-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C15H14N4O2, the triazolo-pyrimidine ring system is almost planar (r.m.s. deviation = 0.02?Å) and the phenyl ring is inclined to its mean plane by 42.45?(9)°. The carboxyl group is inclined to the triazolo-pyrimidine ring mean plane by 57.8?(3)°. In the mol-ecule, there is a short C-H?O contact involving the carbonyl O atom and an H atom of the adjacent methyl substituent. In the crystal, neighbouring mol-ecules are linked by C-H?O hydrogen bonds, forming chains propagating along [010]. There are also weak ?-? inter-actions present involving the pyridine and phenyl rings of neighbouring chains [inter-centroid distance = 3.8580?(16)?Å].

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5-Methyl-3-(3-methyl-phen-yl)-7-phenyl-1,2,4-triazolo[4,3-c]pyrimidine.

Project description:The title compound, C(19)H(16)N(4), is one of the few known 3,7-diaryl-1,2,4-triazolo[4,3-c]pyrimidines. The triazolopyrimidine unit is essentially planar (r.m.s. deviation = 0.048?Å). The phenyl ring and the heterocyclic core subtend a dihedral angle of only 15.09?(6)°, whereas the m-tolyl ring is twisted by 71.80?(6)° out of the plane of the triazole ring. Two C-H?N hydrogen bonds and ?-? stacking inter-actions [centroid-centroid distance = 3.7045?(8)?Å] stabilize the crystal packing.

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7,9-Bis(hy-droxy-meth-yl)-7H-purine-2,6,8(1H,3H,9H)trione.

Project description:The structure of the title uric acid derivative, C(7)H(8)N(4)O(5), from human kidney stones, is characterized by the C and O atoms of one of the two hy-droxy-methyl groups being disordered nearly equally over three different sites. In the crystal, mol-ecules are connected by a three-dimensional hydrogen-bonding scheme though they look stacked in planes nearly parallel to ([Formula: see text]04).

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[1,2,4]triazolo[4,3-a]phthalazines: inhibitors of diverse bromodomains.

Project description:Bromodomains are gaining increasing interest as drug targets. Commercially sourced and de novo synthesized substituted [1,2,4]triazolo[4,3-a]phthalazines are potent inhibitors of both the BET bromodomains such as BRD4 as well as bromodomains outside the BET family such as BRD9, CECR2, and CREBBP. This new series of compounds is the first example of submicromolar inhibitors of bromodomains outside the BET subfamily. Representative compounds are active in cells exhibiting potent cellular inhibition activity in a FRAP model of CREBBP and chromatin association. The compounds described are valuable starting points for discovery of selective bromodomain inhibitors and inhibitors with mixed bromodomain pharmacology.

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2-Methyl-sulfanyl-1,2,4-triazolo[1,5-a]quinazolin-5(4H)-one.

Project description:The non-H atoms of the title compound, C(10)H(8)N(4)OS, lie approximately in a common plane (r.m.s. deviation = 0.058?Å). In the crystal, two mol-ecules are linked across a center of inversion by a pair of N-H?N hydrogen bonds, forming a a dimer.

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