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Ethyl 1-[(2-chloro-1,3-thia-zol-5-yl)methyl]-5-methyl-1H-1,2,3-triazole-4-carboxylate.

ABSTRACT: In the title compound, C(10)H(11)ClN(4)O(2)S, the triazole ring carries methyl and ethoxy-carbonyl groups and is bound via a methyl-ene bridge to a chloro-thia-zole unit. There is also evidence for significant electron delocalization in the triazolyl system. Intra- and inter-molecular C-H⋯O hydrogen bonds together with strong π-π stacking inter-actions [centroid-centroid distance 3.620 (1) Å] stabilize the structure.

SUBMITTER: Chen XB

PROVIDER: S-EPMC2960093 | biostudies-literature |

REPOSITORIES: biostudies-literature

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4-[5-(4-Fluoro-phen-yl)-1-(4-phenyl-1,3-thia-zol-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-5-methyl-1-(4-methyl-phenyl)-1H-1,2,3-triazole.

Project description:In the title compound, C28H23FN6S, the pyrazole ring adopts an envelope conformation, with the methine C atom being the flap atom. With respect to this ring, the 2-thienyl, triazole and fluoro-benzene rings are approximately coplanar, coplanar and perpendicular, respectively [dihedral angles = 8.56?(17), 6.03?(19) and 73.1?(2)°, respectively] so that to a first approximation the mol-ecule has a T-shape. In the crystal, mol-ecules are consolidated into a three-dimensional architecture by C-H?F (involving a bifurcated F atom), C-H?S and C-H?? inter-actions.

| S-EPMC3629653 | biostudies-literature

Ethyl 1-(6-chloro-3-pyridylmeth-yl)-5-methyl-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:In the title compound, C(12)H(13)ClN(4)O(2), the triazole ring carries methyl and ethoxy-carbonyl groups, and is bound via a methyl-ene bridge to a chloro-pyridine unit. There is evidence for significant electron delocalization in the triazolyl system. Intra-molecular C-H⋯O and inter-molecular C-H⋯N hydrogen bonds stabilize the structure.

| S-EPMC2959896 | biostudies-literature

1-{1-[(2-Chloro-thia-zol-5-yl)meth-yl]-5-methyl-1H-1,2,3-triazol-4-yl}ethanone.

Project description:In the title compound, C(9)H(9)ClN(4)OS, the two rings enclose a dihedral angle of 84.67?(11)°. Inter-molecular C-H?O and C-H?N hydrogen bonds stabilize the crystal packing.

| S-EPMC2971258 | biostudies-literature

Ethyl 1-(6-chloro-3-pyridylmeth-yl)-5-ethoxy-methyl-eneamino-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:In the title compound, C(14)H(16)ClN(5)O(3), there is evidence for significant electron delocalization in the triazolyl system. Intra-molecular C-H⋯O and inter-molecular C-H⋯O and C-H⋯N hydrogen bonds stabilize the structure.

| S-EPMC2959854 | biostudies-literature

4-{1-[4-(4-Bromo-phen-yl)-1,3-thia-zol-2-yl]-5-(4-fluoro-phen-yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl-phen-yl)-1H-1,2,3-triazole.

Project description:In the title compound, C(28)H(22)BrFN(6)S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia-zole [18.81?(15)°] and triazole [1.83?(16)°] rings indicate a twist in the mol-ecule. A further twist is evident by the dihedral angle of 64.48?(16)° between the triazole ring and the attached benzene ring. In the crystal, C-H?N, C-H?F, C-H?? and ?-? inter-actions [occurring between the thia-zole and triazole rings, centroid-centroid distance = 3.571?(2)?Å] link mol-ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16?(7)%.

| S-EPMC3379506 | biostudies-literature

5-(3-Chloro-phen-ylsulfan-yl)-1-methyl-3-trifluoro-methyl-1H-pyrazole-4-carbaldehyde O-[(2-chloro-1,3-thia-zol-5-yl)meth-yl]oxime.

Project description:In the title compound, C(16)H(11)Cl(2)F(3)N(4)OS(2), the benzene ring and the thia-zole ring make dihedral angles of 83.2?(3) and 78.3?(3)°, respectively, with the pyrazole ring. The crystal packing shows S?N contacts of 3.309?(2)?Å.

| S-EPMC3254498 | biostudies-literature

N'-[1-(4-Chloro-phen-yl)ethyl-idene]-5-methyl-1-(4-nitro-phen-yl)-1H-1,2,3-triazole-4-carbohydrazide.

Project description:In the title compound, C(18)H(15)ClN(6)O(3), the 1,2,3-triazole ring forms dihedral angles of 15.64 (5) and 57.50 (5)° with the two benzene rings. The dihedral angle between the two benzene rings is 72.26 (5)°. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds into chains propagating along the b axis. A short O⋯C contact of 2.9972 (13) Å is observed.

| S-EPMC3393971 | biostudies-literature

Ethyl 5-methyl-1-(4-nitro-phen-yl)-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:In the title compound, C(12)H(12)N(4)O(4), the 1,2,3-triazole ring and the nitro group form dihedral angles of 37.93?(5) and 8.97?(12)°, respectively, with the phenyl ring. The mol-ecular structure is stabilized by an intra-molecular C-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked by C-H?N hydrogen bonds into layers lying parallel to (100). The crystal structure is further consolidated by ?-? [centroid-centroid distance = 3.6059?(6)?Å] inter-actions.

| S-EPMC3200591 | biostudies-literature

Methyl 1H-1,2,3-triazole-4-carboxyl-ate.

Project description:The title compound, C(4)H(5)N(3)O(2), features an essentially planar mol-ecule (r.m.s. deviation for all non-H atoms = 0.013?Å). The crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds and ?-? stacking inter-actions (centroid-centroid distance 3.882?Å).

| S-EPMC2968371 | biostudies-literature

Methyl 1-methyl-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:The title mol-ecule, C(5)H(7)N(3)O(2), has an almost planar conformation, with a maximum deviation of 0.043?(3)?Å, except for the methyl H atoms. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules into layers parallel to the bc plane. Inter-molecular ?-? stacking inter-actions [centroid-centroid distances = 3.685?(2) and 3.697?(2)?Å] are observed between the parallel triazole rings.

| S-EPMC2979655 | biostudies-literature

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