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9-(2-Chloro-benz-yloxy)-6,7-dihydro-2H-benzo[c][1,2,4]triazolo[4,3-a]azepin-3(5H)-one.

ABSTRACT: In the title mol-ecule, C(18)H(16)ClN(3)O(2), the seven-membered ring adopts an envelope conformation with the flap atom deviating by 0.801 (5) Å from the mean plane formed by the remaining non-H atoms. Inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers. The crystal packing also exhibits weak inter-molecular C-H⋯N hydrogen bonds and π-π inter-actions with a short distance of 3.734 (3) Å between the centroids of the aromatic rings of neighbouring mol-ecules.

SUBMITTER: Jin DC

PROVIDER: S-EPMC3151951 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2-(2-Chloro-pyrimidin-4-yl)-3,5,6,7,8,9-hexahydro-2H-1,2,4-triazolo[4,3-a]azepin-3-one.

Project description:In the title compound, C(11)H(12)ClN(5)O, the triazolone and pyrimidine rings are almost coplanar [dihedral angle = 2.98?(14)°]. The total puckering amplitude Q(T) of the seven-membered lactam ring is 0.706?(3)?Å.

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

Project description:The title compound, C(16)H(12)N(4)O(2), is a functionalized triazoloquinazoline with a substituted benz-yloxy group attached at the 2-position of a triazole spacer. The triazoloquinazoline fused-ring system is approximately planar (r.m.s. deviation = 0.016 Å) while the benzyl substituent is perpendicular to the ring system, making a dihedral angle of 65.29 (6)°. The phenyl ring of the benz-yloxy moiety is equally disordered over two sets of sites. A centrosymmetric N-H⋯N hydrogen bond connects mol-ecules into dimers.

| S-EPMC3151920 | biostudies-literature

Crystal structure of 11-[4-(hex-yloxy)phen-yl]-1,2,4-triazolo[4,3-a][1,10]phenanthroline.

Project description:The title compound, C25H24N4O, was prepared from 2-chloro-phenanthroline and hexyl-oxyphenyl-tetra-zole. The main difference between the two independent mol-ecules (A and B) in the asymmetric unit is the orientation of the all-anti-configured hex-yloxy chain: in A the C-O-C-C torsion angle is 175.9 (2)° whereas it is -88.3 (3)° in B. The benzene substitution in the bay of the triazolophenanthroline results in a helical distorsion of the heterocyclic core, the dihedral angles between the mean planes formed by quinoline and benzotriazole ring systems are 13.73 (9) for mol-ecule A and 14.87 (8)° for B. The dihedral angles between the triazole ring and the attached benzene ring are 45.87 (15) in A and 53.93 (14)° in B. The angular annulation of four rings and the benzene substituent results in a helical distortion of the aromatic framework. The crystal is formed from layers composed of centrosymmetric pairs of A 2, B 2 mol-ecules with inter-digitating alkyl chains.

| S-EPMC4518990 | biostudies-literature

Discovery of ( ±)-3-(1H-pyrazol-1-yl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4] thiadiazine derivatives with promising in vitro anticoronavirus and antitumoral activity.

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Synthesis, Structure and Cytotoxicity Testing of Novel 7-(4,5-dihydro-1H-imidazol-2-yl)-2-aryl-6,7-dihydro-2H-imidazo[2,1-c][1,2,4]triazol-3(5H)-Imine Derivatives.

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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.

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| S-EPMC7145827 | biostudies-literature

tert-Butyl 3-amino-2-methyl-6,7-dihydro-2H-pyrazolo[4,3-c]pyridine-5(4H)-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(12)H(20)N(4)O(2), the dihydro-piperidine ring assumes a half-chair conformation. In the crystal, cllassical N-H?O and N-H?N inter-molecular hydrogen bonds link mol-ecules into double chains along the a axis.

| S-EPMC2979268 | biostudies-literature

5-Benzyl-2-phenyl-6,8-dihydro-5H-1,2,4-triazolo[3,4-c][1,4]oxazin-2-ium hexa-fluoridophosphate.

Project description:The title compound, C(18)H(18)N(3)O(+)·PF(6) (-), is a chiral bicyclic 1,2,4-triazolium salt which contains four rings, viz. a triazolium, a morpholine and two phenyl rings. Analysis of bond lengths shows that the N-CH-N group in the triazolium ring conforms to a typical three-center/four-electron bond (also known as the Pimentel-Rundle three-center model). The structure is completed by a disordered PF(6) (-) counter-ion [occupancies of F atoms 0.678?(8):0.322?(8)], which inter-acts with the main mol-ecule through weak inter-molecular P-F?? inter-actions.

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1,4-Dimethyl-2-phenyl-6,7-dihydro-1H-pyrazolo-[4,3-b]pyridine-3,5(2H,4H)-dione.

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