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4-(4-Oxopent-2-en-2-yl-amino)-1,2,4-triazol-1-ium-5-thiol-ate.

ABSTRACT: In the title compound, C(8)H(12)N(4)OS, an intra-molecular N-H?O hydrogen bond links the imine N atom to the oxo O atom. In the crystal, mol-ecules are linked by inter-molecular N-H?O and N-H?S hydrogen bonds, forming a two-dimensional framework.

SUBMITTER: Zhu XC

PROVIDER: S-EPMC2969399 | biostudies-literature | 2009 Jun

REPOSITORIES: biostudies-literature

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4-(4-Oxopent-2-en-2-yl-amino)-1,2,4-triazol-1-ium-5-thiol-ate.

Zhu Xing-Cheng XC Zhang Qi-Long QL Zhang Yun-Qian YQ Zhu Bi-Xue BX

Acta crystallographica. Section E, Structure reports online 20090606 Pt 7

In the title compound, C(8)H(12)N(4)OS, an intra-molecular N-H⋯O hydrogen bond links the imine N atom to the oxo O atom. In the crystal, mol-ecules are linked by inter-molecular N-H⋯O and N-H⋯S hydrogen bonds, forming a two-dimensional framework. ...[more]

PMID: 21582762

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Bis(5-amino-3-carb-oxy-1H-1,2,4-triazol-4-ium) dihydrogenphosphate nitrate 5-amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate.

Project description:In the title compound, 2C(3)H(5)N(4)O(2) (+)·H(2)PO(4) (-)·NO(3) (-)·C(3)H(4)N(4)O(2), three independent 5-amino-1H-1,2,4-triazol-3-carb-oxy-lic acid moieties are observed. Two are in the form of cations, while the third is in the zwitterionic form. The triazole rings in the two cations are almost coplanar, making an angle of 4.11 (7)°. Layers parallel to the (20-1) plane, resulting from hydrogen bonding of the organic mol-ecules and the nitrate anions, are linked via H(2)PO(4) (-) infinite zigzag chains running parallel to the c axis. The crystal studied was an inversion twin, with refined components of 0.33 (7) and 0.67 (7).

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5-Amino-1H-1,2,4-triazol-4-ium-3-carboxyl-ate hemihydrate.

Project description:The asymmetric unit of the title compound, C(3)H(4)N(4)O(2)·0.5H(2)O, comprises two whole mol-ecules of 5-amino-1H-1,2,4-triazole-3-carb-oxy-lic acid in its zwitterionic form (proton transfer occurs from the carb-oxy-lic acid group to the N hetero-atom at position 1), plus one water mol-ecule of crystallization. The organic moieties are disposed into supra-molecular layers linked by N-H?O and N-H?N hydrogen bonds parallel to the bc plane. Additional O-H?O and N-H?O hydrogen bonds involving the water mol-ecules and the organic mol-ecules lead to the formation of double-deck supra-molecular arrangements which are inter-connected along the a axis via ?-? stacking [centroid-centroid distance = 3.507?(3)?Å].

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4,5-Di-amino-3-[(E,E)-4-(4,5-di-amino-4H-1,2,4-triazol-3-yl)buta-1,3-dien-yl]-4H-1,2,4-triazol-1-ium chloride.

Project description:The title compound, C8H13N10 (+)·Cl(-), is the monochlorhydrate salt of an aromatic bis-(di-amino-triazole). The cation is centrosymmetric, lying about an inversion centre (Ci symmetry) because the acidic H atom is disordered over two centrosymmetrically related ring N atoms, with equal multiplicity. It is noteworthy that protonation occurs at an N atom of the ring, instead of at the C-NH2 or N-NH2 amino groups. The chloride anions are also in special positions, as they lie on binary axes, and so the crystallographically independent unit contains half of a formula unit. The N atom of the C-NH2 group is sp (2)-hybridized and the amino group is coplanar with the triazole ring [dihedral angle = 5 (3)°], while the N atom of the N-NH2 amino group is pyramidal. The C=C bonds are in E conformations and the cation is flat because the conformation of the carbon chain is fully extended. The chloride anions are hexa-coordinated, in a distorted trigonal-prismatic geometry, and they are involved, as acceptors, in six hydrogen bonds. Chains of hydrogen-bonded cations, running along c and a + c, are generated by c-glide and C 2 rotation, respectively. This combination of N-H⋯Cl and N-H⋯N hydrogen bonds leads to the formation of a three-dimensional network.

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1-{4-[(1H-1,2,4-Triazol-1-yl)meth-yl]benz-yl}-1H-1,2,4-triazol-4-ium perchlorate.

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4-Amino-1H-1,2,4-triazol-1-ium nitrate.

Project description:The non-centrosymmetric crystal structure of the novel semi-organic title compound, C(2)H(5)N(4) (+)·NO(3) (-), is based on alternating layers of 4-amino-1H-1,2,4-triazolinium cations (formed by parallel chains of cations mediated by weak C-H?N hydrogen bonds) and nitrate anions inter-connected via linear and bifurcated N-H?O hydrogen bonds and weak C-H?O hydrogen bonds. N-H?N hydrogen bonds link the anions and cations.

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5-Amino-1H-1,2,4-triazol-4-ium hydrogen oxalate.

Project description:In the title salt, C2H5N4 (+)·C2HO4 (-), the hydrogen oxalate anions form corrugated chains parallel to the c axis, linked by inter-molecular O-H?O hydrogen bonds. The 5-amino-1H-1,2,4-triazol-4-ium cations are connected into centrosymmetric clusters via weak C-H?N hydrogen bonds forming nine-membered rings with an R 3 (3)(9) motif. These clusters are inter-connected via anions through N-H?O hydrogen bonds, building a three-dimensional network.

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5-Amino-3-(4H-1,2,4-triazol-4-yl)-1H-1,2,4-triazole.

Project description:The asymmetric unit of the title compound, C(4)H(5)N(7), comprises two independent but virtually superimposable mol-ecules. Each mol-ecule is planar with the dihedral angles between the five-membered rings being 2.8?(3) and 2.1?(3)°. The crystal structure is formed by an extensive network of relatively strong N-H?N hydrogen-bond inter-actions. Individual mol-ecules are arranged into supra-molecular zigzag chains running parallel to [001] by way of the strongest N-H?N inter-actions. Adjacent chains are inter-connected by rather long (D?A distances range from ca 3.00 to 3.03?Å) but highly directional (inter-action angles above ca 173°) hydrogen bonds forming a supra-molecular layer in the bc plane.

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Tris(5-amino-1H-1,2,4-triazol-4-ium) dihydrogenphosphate hydrogen-phosphate trihydrate.

Project description:In the crystal structure of the title molecular salt, 3C2H5N4(+)·HPO4(2-)·H2PO4(-)·3H2O, the phosphate-based framework is built upon layers parallel to (010) made up from the H2PO4(-) and HPO4(2-) anions and water mol-ecules, which are inter-connected through O-H?O hydrogen bonds. The organic cations are located between the phosphate-water layers and are connected to them via N-H?O hydrogen bonds. The bond-length features are consistent with an imino resonance form for the exocyclic amino group, as is commonly found for a C-N single bond involving sp(2)-hybridized C and N atoms.

| S-EPMC3588811 | biostudies-literature

5-Amino-3-carb-oxy-1H-1,2,4-triazol-4-ium nitrate monohydrate.

Project description:The two-dimensional crystal packing of the title compound, C(3)H(5)N(4)O(2) (+)·NO(2) (-)·H(2)O, results from the stacking of well separated layers (i.e. with nothing between the layers) parallel to the (-113) plane in which adjacent cations adopt a head-to-head arrangement such that two -COOH groups are linked via two water mol-ecules (the water O atom behaves simultaneously as donor and acceptor of hydrogen bonds) and two -NH(2) groups are linked through two nitrate anions. This arrangement leads to alternating hydro-philic and hydro-phobic zones in which O-H?O and N-H?O hydrogen bonds, respectively, are observed.

| S-EPMC3344063 | biostudies-literature

Bis{3-amino-1-carbamo-thioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)meth-yl]sulfan-yl}eth-yl)amino]-1H-1,2,4-triazol-4-ium} hexa-chloridobismuthate(III) nitrate dihydrate.

Project description:The asymmetric unit of the title hydrated salt, (C10H18N8S2)2[BiCl6]NO3·2H2O, contains two independent 3-amino-1-carbamo-thioyl-5-[(2-{[(5-methyl-1H-imidazol-3-ium-4-yl)meth-yl]sulfan-yl}eth-yl)amino]-1H-1,2,4-triazol-4-ium cations, one hexa-chloridobismuthate anion, one nitrate anion and two solvent water mol-ecules. The dihedral angles between the imidazole and triazole rings in the cations are 44.7 (3) and 89.4 (3)°. The Bi(III) ion is coordinated by six chloride ligands in a slightly distorted octa-hedral geometry. In each cation, an intra-molecular N-H⋯S hydrogen bond is observed. In the crystal, N-H⋯Cl, N-H⋯S, N-H⋯O, O-H⋯Cl, O-H⋯S and O-H⋯O hydrogen bonds connect the components into a three-dimensional network. In addtion, π-π stacking inter-actions between inversion-related triazole rings are observed, with a centroid-centroid distance of 3.322 (3) Å

| S-EPMC3772431 | biostudies-literature

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