AI Article Synopsis
- The compound described is ethyl N-[N-(3-phenyl-1H-1,2,4-triazol-5-yl)carbamothio-yl]carbamate and is in a tautomeric form that features hydrogen bonding between key atoms.
- Its molecular structure is stabilized by specific intra-molecular N-H⋯O=C hydrogen bonds following an S(6) graph-set motif within the thio-urea part of the molecule.
- In the crystal, molecules organize into inversion dimers with inter-molecular hydrogen bonds, forming a network that aligns parallel to the (111) plane.
Article Abstract
The title compound {systematic name: ethyl N-[N-(3-phenyl-1H-1,2,4-triazol-5-yl)carbamothio-yl]carbamate}, C(12)H(13)N(5)O(2)S, exists in the 3-phenyl-5-thio-ureido-1H-1,2,4-triazole tautomeric form stabilized by intra-molecular hydrogen bonding between the endocyclic NH H atom and the thio-ureido S atom. The mol-ecular structure is also stabilized by intra-molecular N-H⋯O=C hydrogen bonds arranged in an S(6) graph-set motif within the carbethoxy-thio-urea moiety. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 7.61 (11)°. In the crystal, the mol-ecules form two types of inversion dimers. Inter-molecular hydrogen bonds are arranged in R(2) (2)(6) and R(2) (2)(8) graph-set motifs, together forming a network parallel to (111).
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2979925 | PMC |
| http://dx.doi.org/10.1107/S1600536810002369 | DOI Listing |
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