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3-Benzyl-4-ethyl-1H-1,2,4-triazole-5(4H)-thione.

Karczmarzyk Z, Pitucha M, Wysocki W, Pachuta-Stec A, Stańczuk A - Acta Crystallogr Sect E Struct Rep Online (2013)

Bottom Line: The benzene ring exhibits disorder with a refined ratio of 0.77 (2):0.23 (2) for components A and B with a common bridgehead C atom.The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002 (3) Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94 (18) and 86.56 (49)° with the benzene rings of components A and B, respectively.The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55 (15)° and this conformation is stabilized by an intra-molecular C-H⋯S contact.

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Affiliation: Department of Chemistry, Siedlce University, ul. 3 Maja 54, 08-110 Siedlce, Poland.

ABSTRACT
The title compound, C(11)H(13)N(3)S, exists in the 5-thioxo tautomeric form. The benzene ring exhibits disorder with a refined ratio of 0.77 (2):0.23 (2) for components A and B with a common bridgehead C atom. The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002 (3) Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94 (18) and 86.56 (49)° with the benzene rings of components A and B, respectively. The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55 (15)° and this conformation is stabilized by an intra-molecular C-H⋯S contact. In the crystal, pairs of N-H⋯S hydrogen bonds link mol-ecules into inversion dimers. π-π inter-actions are observed between the triazole and benzene rings, with centroid-centroid separations of 3.547 (4) and 3.544 (12) Å for components A and B, and slippages of 0.49 (6) and 0.58 (15) Å, respectively.

No MeSH data available.


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The molecular structure of (I), with atom labels and 30% probability displacement ellipsoids for non-H atoms.
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Fap1: The molecular structure of (I), with atom labels and 30% probability displacement ellipsoids for non-H atoms.


3-Benzyl-4-ethyl-1H-1,2,4-triazole-5(4H)-thione.

Karczmarzyk Z, Pitucha M, Wysocki W, Pachuta-Stec A, Stańczuk A - Acta Crystallogr Sect E Struct Rep Online (2013)

The molecular structure of (I), with atom labels and 30% probability displacement ellipsoids for non-H atoms.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC3569223&req=5

Fap1: The molecular structure of (I), with atom labels and 30% probability displacement ellipsoids for non-H atoms.
Bottom Line: The benzene ring exhibits disorder with a refined ratio of 0.77 (2):0.23 (2) for components A and B with a common bridgehead C atom.The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002 (3) Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94 (18) and 86.56 (49)° with the benzene rings of components A and B, respectively.The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55 (15)° and this conformation is stabilized by an intra-molecular C-H⋯S contact.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, Siedlce University, ul. 3 Maja 54, 08-110 Siedlce, Poland.

ABSTRACT
The title compound, C(11)H(13)N(3)S, exists in the 5-thioxo tautomeric form. The benzene ring exhibits disorder with a refined ratio of 0.77 (2):0.23 (2) for components A and B with a common bridgehead C atom. The 1,2,4-triazole ring is essentially planar, with a maximum deviation of 0.002 (3) Å for the benzyl-substituted C atom, and forms dihedral angles of 88.94 (18) and 86.56 (49)° with the benzene rings of components A and B, respectively. The angle between the plane of the ethyl chain and the mean plane of 1,2,4-triazole ring is 88.55 (15)° and this conformation is stabilized by an intra-molecular C-H⋯S contact. In the crystal, pairs of N-H⋯S hydrogen bonds link mol-ecules into inversion dimers. π-π inter-actions are observed between the triazole and benzene rings, with centroid-centroid separations of 3.547 (4) and 3.544 (12) Å for components A and B, and slippages of 0.49 (6) and 0.58 (15) Å, respectively.

No MeSH data available.


Related in: MedlinePlus