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6-(4-Bromo-phen-yl)-3-methyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

ABSTRACT: In the title compound, C(11)H(9)BrN(4)S, the 1,2,4-triazole ring is essentially planar (r.m.s. deviation = 0.020?Å) and makes a dihedral angle of 29.1?(5)° with the bromo-benzene ring. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. In the crystal, mol-ecules are linked by C-H?N inter-actions into sheets lying parallel to the (010) plane. The same N atom accepts two such hydrogen bonds.

SUBMITTER: Fun HK

PROVIDER: S-EPMC3379277 | biostudies-other | 2012 Jun

REPOSITORIES: biostudies-other

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6-(4-Bromo-phen-yl)-3-methyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

Fun Hoong-Kun HK Quah Ching Kheng CK Abdel-Aziz Hatem A HA Attia Mohamed I MI

Acta crystallographica. Section E, Structure reports online 20120512 Pt 6

In the title compound, C(11)H(9)BrN(4)S, the 1,2,4-triazole ring is essentially planar (r.m.s. deviation = 0.020 Å) and makes a dihedral angle of 29.1 (5)° with the bromo-benzene ring. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. In the crystal, mol-ecules are linked by C-H⋯N inter-actions into sheets lying parallel to the (010) plane. The same N atom accepts two such hydrogen bonds. ...[more]

PMID: 22719475

Similar Datasets

(Z)-7-[2-(4-Bromo-phen-yl)hydrazin-1-yl-idene]-6-methyl-3-(pyridin-4-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

Project description:In the asymmetric unit of the title compound, C(16)H(12)BrN(7)S, there are two crystallographically independent mol-ecules with similar conformations. Both mol-ecules are slightly twisted; the central 1,2,4-triazolo[3,4-b]-1,3,4-thia-diazine ring system makes dihedral angles of 9.65 (15) and 13.29 (15)° with the pyridine and benzene rings, respectively, in one mol-ecule, whereas the corresponding values in the other mol-ecule are 9.30 (15) and 4.84 (15)°. A weak intra-molecular C-H⋯N inter-action with an S(6) ring motif is observed in each mol-ecule. In the crystal, the independent mol-ecules are each linked through N-H⋯N hydrogen bonds and weak C-H⋯N interactions into ribbons along the c axis. The ribbons are further linked together by weak C-H⋯N, C-H⋯π and π-π [centroid-centroid distances = 3.572 (2)-3.884 (2) Å] inter-actions.

| S-EPMC3344618 | biostudies-literature

4-Bromo-benzoic acid-6-(4-bromo-phen-yl)-3-methyl-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole (1/1).

Project description:In the title 1:1 co-crystal, C(10)H(7)BrN(4)S·C(7)H(5)BrO(2), the triazolothia-diazole system is approximately planar [with a maximum deviation of 0.030?(4)?Å] and forms a dihedral angle of 8.6?(1)° with the bromo-phenyl ring. In the carb-oxy-lic acid mol-ecule, the carboxyl group is rotated by 6.4?(3)° out of the benzene ring plane. The crystal structure features O-H?N and C-H?O hydrogen bonds, ?-? stacking inter-actions [centroid-centroid distances = 3.713?(2), 3.670?(2) and 3.859?(3)?Å] and short S?N [2.883?(4)?Å] contacts.

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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.

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4-[3-(Phen-oxy-meth-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl]-3-(p-tol-yl)sydnone.

Project description:In the title triazolothia-diazine derivative, C(20)H(16)N(6)O(3)S {systematic name: 3-(4-methyl-phen-yl)-4-[3-(phen-oxy-meth-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl]-1,2,3-oxadiazol-3-ium-5-olate}, an S(6) ring motif is generated by an intra-molecular C-H?O hydrogen bond. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The dihedral angle between the 1,2,3-oxadiazole and 1,2,4-triazole rings is 46.45?(14)°. The 1,2,3-oxadiazole ring is inclined at dihedral angle of 59.49?(13)° with respect to the benzene ring attached to it. In the crystal structure, inter-molecular C-H?O and C-H?N hydrogen bonds link neighbouring mol-ecules into two-mol-ecule-thick arrays parallel to the bc plane. A short S?O inter-action [2.9565?(19)?Å] also occurs.

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4-{3-[(2-Isopropyl-5-methyl-phen-oxy)meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}-3-(p-tol-yl)sydnone.

Project description:In the title triazolothia-diazin compound, C(24)H(24)N(6)O(3)S (systematic name: 4-{3-[(2-isopropyl-5-methyl-phen-oxy)meth-yl]-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-6-yl}-3-(4-methyl-phen-yl)-1,2,3-oxadiazol-3-ium-5-olate), an intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. The two terminal methyl groups of the isopropyl unit are disordered over two sets of positions in a 0.715 (4):0.285 (4) ratio. The mean planes formed through the major and minor disordered isopropyl units are inclined at inter-planar angles of 73.1 (4) and 86.6 (8)°, respectively, with the attached phenyl ring. The 3,6-dihydro-1,3,4-thia-diazine ring adopts a twist-boat conformation. The inter-planar angle formed between 1,2,3-oxadiazole and 1,2,4-triazole rings is 18.80 (11)°. In the crystal, neighbouring mol-ecules are linked into sheets lying parallel to the bc plane by C-H⋯N hydrogen bonds. Weak inter-molecular π-π inter-actions [centroid-centroid distances = 3.2935 (11) and 3.5590 (12) Å] further stabilize the crystal structure.

| S-EPMC3007969 | 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-(4-fluoro-phen-yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazine.

Project description:In the title compound, C(12)H(11)FN(4)S, the thia-diazine ring adopts a twist-boat conformation. The dihedral angle between the triazolothia-diazine system and the benzene ring is 10.54?(9)°. The crystal structure is characterized by C-H?N hydrogen bonds. The crystal packing also exhibits ?-? inter-actions, with a centroid-centroid distance of 3.6348?(15)?Å.

| S-EPMC3379427 | biostudies-other

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].

| S-EPMC2962044 | biostudies-literature

2-(6-Phenyl-7H-1,2,4-triazolo[3,4-b][1,3,4]thia-diazin-3-yl)-1,3-benzothia-zole.

Project description:In the title compound, C(17)H(11)N(5)S(2), the dihedral angles formed between the triazole ring and the benzene ring and the 1,3-benzothia-zole ring system are 8.67?(8) and 13.90?(9)°, respectively. The conformation of the triazolo-thia-diazin-3-yl fused ring system is a twisted half-chair. Overall, the mol-ecule adopts a flattened shape. Supra-molecular helical chains along the a axis sustained by C-H?N inter-actions are found in the crystal structure. These are linked via C-H?? contacts as well as ?-? [centroid-centroid distance = 3.5911?(12)?Å] inter-actions between the triazole and thia-zole rings.

| S-EPMC3201480 | 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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