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6-(1-Adamant-yl)-3-(2-fluoro-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

ABSTRACT: In the title compound, C(19)H(19)FN(4)S, the planes of the 2-fluoro-phenyl and 1,2,4-triazolo[3,4-b][1,3,4]thia-diazole ring systems are oriented at a dihedral angle of 48.98?(6)°. In the crystal, weak C-H?S and C-H?? inter-actions may help to establish the packing and ?-? inter-actions between the centroids of the benzene rings at a distance of 3.8792?(13)?Å occur.

SUBMITTER: Khan MU

PROVIDER: S-EPMC2969597 | biostudies-literature | 2009 May

REPOSITORIES: biostudies-literature

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6-(1-Adamant-yl)-3-(2-fluoro-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Khan Mahmood-Ul-Hassan MU Hameed Shahid S Tahir M Nawaz MN Bokhari Tanveer Hussain TH Khan Islam Ullah IU

Acta crystallographica. Section E, Structure reports online 20090529 Pt 6

In the title compound, C(19)H(19)FN(4)S, the planes of the 2-fluoro-phenyl and 1,2,4-triazolo[3,4-b][1,3,4]thia-diazole ring systems are oriented at a dihedral angle of 48.98 (6)°. In the crystal, weak C-H⋯S and C-H⋯π inter-actions may help to establish the packing and π-π inter-actions between the centroids of the benzene rings at a distance of 3.8792 (13) Å occur. ...[more]

PMID: 21583277

Similar Datasets

6-(1-Adamant-yl)-3-(2-chloro-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the title compound, C(19)H(19)ClN(4)S, the 2-chloro-phenyl and [1,2,4]triazolo[3,4-b] [1,3,4]thia-diazole fragments (r.m.s. deviations of 0.015 and 0.017 Å, respectively) are oriented at a dihedral angle of 55.76 (6)°. The adamantane group exhibits extensive rotational disorder about the single C-C bond to the thia-diazole ring, which was modelled as occupying four orientations each with 0.25 occupancy. In the crystal, the chloro-phenyl rings exhibit π-π stacking inter-actions with centroid-centroid distances of 3.9526 (18) Å.

| S-EPMC3099922 | biostudies-literature

6-(Adamantan-1-yl)-3-(3-fluoro-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:The title mol-ecule, C(19)H(19)FN(4)S, displays C(s) mol-ecular symmetry, in which the crystallographic mirror plane bis-ects the adamantan-1-yl unit while the 3-fluoro-phenyl triazole ring is located on the mirror plane. The F atom of the 3-fluoro-phenyl ring is positionally disordered [occupancy ratio 0.9:0.1]. In the crystal, ?-? inter-actions between the triazole and phenyl rings occur [centroid-centroid distance = 3.5849?(7)?Å] and weak C-H?F inter-actions form a ribbon propagating in [010].

| S-EPMC3011398 | biostudies-literature

3-(2-Fluoro-phen-yl)-6-(phenoxy-meth-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:The crystal structure of the title compound, C(16)H(11)FN(4)OS, was synthesized in the course of our studies on 1,2,4-triazolo[3,4-b][1,3,4]thia-diazo-les as inhibitors of p38 mitogen-activated protein kinase (MAPK). The three-dimensional data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The dihedral angles between the central heterocylic system and the fluoro-phenyl and phenyl rings are 20.21 (3) and 5.43 (1)°, respectively; the dihedral angle between the two benzene rings is 15.80 (4)°.

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3,6-Bis(3,4,5-trimethoxy-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the mol-ecule of the title compound, C(21)H(22)N(4)O(6)S, the planar central heterocyclic ring system is oriented with respect to the trimethoxy-phenyl rings at dihedral angles of 2.60 (5) and 3.60 (6)°. Intra-molecular C-H⋯N and C-H⋯S hydrogen bonds result in the formation of planar five- and six-membered rings. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules. There is a C-H⋯π contact between a methyl group and a trimethoxy-phenyl ring, and a π-π contact between the central heterocyclic ring system and a trimethoxy-phenyl ring [centroid-centroid distance = 3.640 (1) Å].

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3-Ethyl-6-[3-(4-fluoro-phen-yl)-1H-pyrazol-4-yl]-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the title compound, C(14)H(11)FN(6)S, the 1,2,4-triazolo[3,4-b][1,3,4]thia-diazole ring system is essentially planar [maximum deviation = 0.022?(3)?Å] and is inclined at dihedral angles of 15.00?(18) and 52.82?(16)° with respect to the pyrazole and phenyl rings. In the crystal, mol-ecules are linked into two-dimensional networks parallel to (100) via inter-molecular N-H?N and weak C-H?N hydrogen bonds. The crystal packing is further consolidated by weak ?-? stacking inter-actions, with a centroid-centroid distance of 3.590?(2)?Å. The crystal studied was an inversion twin with a 0.37?(13):0.63?(13) domain ratio.

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6-(2-Methyl-phen-yl)-3-(3,4,5-trimethoxy-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the mol-ecule of the title compound, C(19)H(18)N(4)O(3)S, the planar central heterocylic ring system is oriented with respect to the trimethoxy-phenyl and 2-methyl-phenyl rings at dihedral angles of 4.43?(3) and 4.32?(3)°, respectively. The dihedral angle between the two benzene rings is 7.65?(4)°. In the crystal structure, inter-molecular C-H?N hydrogen bonds link the mol-ecules into centrosymmetric R(2) (2)(18) dimers. These dimers are connected via a C-H?? contact between the 2-methyl-phenyl and trimethoxy-phenyl rings, and a ?-? contact between the thia-diazole and trimethoxy-phenyl rings [interplanar distance 3.51?Å, dihedral angles 4.17(4)°]. An intramolecular C-H?N hydrogen bond is also present.

| S-EPMC2962111 | biostudies-literature

6-(3-Pyrid-yl)-3-(3,4,5-trimethoxy-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the mol-ecule of the title compound, C(17)H(15)N(5)O(3)S, the planar central heterocylic ring system is oriented with respect to the benzene and pyridine rings at dihedral angles of 6.61 (3) and 19.22 (3)°, respectively. An intra-molecular C-H⋯N hydrogen bond results in the formation of a six-membered ring, adopting a flattened boat conformation. In the crystal structure, inter-molecular C-H⋯N hydrogen bonds link the mol-ecules.

| S-EPMC2962035 | biostudies-literature

6-(4-Pyrid-yl)-3-(3,4,5-trimethoxy-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the mol-ecule of the title compound, C(17)H(15)N(5)O(3)S, the planar central heterocylic ring system is oriented at dihedral angles of 5.32 (4) and 9.41 (4)°, respectively with respect to trimethoxy-phenyl and pyridine rings. Intra-molecular C-H⋯N, C-H⋯O and C-H⋯S hydrogen bonds result in the formation of a nearly planar six-membered ring, which is oriented at a dihedral angle of 3.07 (5)° with respect to the central heterocylic ring system, and non-planar six- and five-membered rings having twist and envelope conformations, respectively. In the crystal structure, inter-molecular C-H⋯N and C-H⋯O hydrogen bonds link the mol-ecules. There is a C-H⋯π contact between the pyridine ring and a methyl group and a π-π contact between the central heterocylic ring system and the trimethoxy-phenyl ring [centroid-centroid distance = 3.758 (1) Å].

| S-EPMC2962241 | biostudies-literature

3-[1-(4-Isobutyl-phen-yl)eth-yl]-6-(4-methyl-phen-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the title compound, C(22)H(24)N(4)S, the methylphenyl and isobutylphenyl rings are inclined at an angle of 79.98 (1)° and they form dihedral angles of 4.59 (1) and 75.47 (1)°, respectively, with the triazolothia-diazole unit. An intra-molecular C-H⋯S hydrogen bond generates an S(5) ring motif. The crystal structure is stabilized by inter-molecular C-H⋯N hydrogen bonds and weak C-H⋯π and π-π inter-actions [centroid-centroid distances between the thia-diazole ring and a symmetry-related phenyl ring and between the triazole ring and the phenyl ring range from 3.5680 (8) to 3.7313 (8) Å].

| S-EPMC2961563 | biostudies-literature

3-Ethyl-6-{1-[4-(2-methyl-prop-yl)phen-yl]eth-yl}-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.

Project description:In the mol-ecule of the title compound, C(17)H(22)N(4)S, the triazolothia-diazole ring system is essentially planar and forms a dihedral angle of 74.34?(6)° with the benzene ring. In the crystal structure, mol-ecules are linked into chains running along the b axis by C-H?? inter-actions; adjacent chains are cross-linked via C-H?N hydrogen bonds and short S?N contacts [3.2694?(14) and 3.2953?(14)?Å].

| S-EPMC2960717 | biostudies-literature

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