Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-(5-Amino-1H-1,2,4-triazol-3-yl)pyridinium chloride monohydrate.

ABSTRACT: In the cation of the title compound, C(7)H(8)N(5) (+)·Cl(-)·H(2)O, the mean planes of the pyridine and 1,2,4-triazole rings form a dihedral angle of 2.3?(1)°. The N atom of the amino group adopts a trigonal-pyramidal configuration. The N atom of the pyridine ring is protonated, forming a chloride salt. In the crystal, inter-molecular N-H?O, N-H?N, N-H?Cl and O-H?Cl hydrogen bonds link the cations, anions and water mol-ecules into layers parallel to the (1, 0, ) plane.

SUBMITTER: Chernyshev VM

PROVIDER: S-EPMC3051743 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-(5-Amino-1H-1,2,4-triazol-3-yl)pyridinium chloride monohydrate.

Chernyshev Victor M VM Tarasova Elena V EV Chernysheva Anna V AV Rybakov Victor B VB

Acta crystallographica. Section E, Structure reports online 20110122 Pt 2

In the cation of the title compound, C(7)H(8)N(5) (+)·Cl(-)·H(2)O, the mean planes of the pyridine and 1,2,4-triazole rings form a dihedral angle of 2.3 (1)°. The N atom of the amino group adopts a trigonal-pyramidal configuration. The N atom of the pyridine ring is protonated, forming a chloride salt. In the crystal, inter-molecular N-H⋯O, N-H⋯N, N-H⋯Cl and O-H⋯Cl hydrogen bonds link the cations, anions and water mol-ecules into layers parallel to the (1, 0, ) plane. ...[more]

PMID: 21523126

Similar Datasets

4-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

Project description:The crystal structure of the title compound, C(7)H(8)N(5)S(+)·Cl(-), is stabilized by inter-molecular N-H?Cl and N-H?S hydrogen-bond inter-actions.

| S-EPMC2960705 | biostudies-literature

3-(4-Amino-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)pyridinium chloride.

Project description:In the title compound, C(7)H(8)N(5)S(+)·Cl(-), the dihedral angle formed by the pyridine ring with the triazole ring is 10.0 (1)°. There are weak inter-molecular hydrogen-bond inter-actions in the crystal structure, involving the NH and NH(2) groups as donors, and the chloride anion, the S atom in the thio-ketone group and the unsubstituted ring N atom as acceptors.

| S-EPMC2915207 | biostudies-literature

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.

| S-EPMC3435720 | 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

1-(5-Amino-2,4-dinitro-phen-yl)pyridinium chloride monohydrate.

Project description:In the cation of the title hydrated salt, C(11)H(9)N(4)O(4) (+)·Cl(-)·H(2)O, the six-membered rings are inclined to each other at 79.0?(1)° and an intra-molecular N-H?O hydrogen bond occurs. In the crystal, N-H?Cl hydrogen bonds link two cations and two anions into centrosymmetric group, and O-H?Cl hydrogen bonds involving the water mol-ecules further link these groups into chains in [101]. An O-H?O inter-action is also present. The water mol-ecule is disordered over two sets of sites in a 0.555?(13):0.445?(13) ratio.

| S-EPMC3470313 | biostudies-literature

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

Project description:In the crystal structure of the title compound, C(12)H(13)N(6) (+)·ClO(4) (-), the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C(2) symmetry, the Cl atom and one O atom lying on the twofold rotation axis; the anion is thus disordered over two sites of equal occupancy. In the cation, the triazole ring makes a dihedral angle of 84.75?(7)° with the plane of the benzene ring. In the crystal, inter-molecular N-H?N hydrogen bonding between the triazole and triazolium rings links the cations into a wave-like supra-molecular chain. Weak inter-molecular C-H?N and C-H?O hydrogen bonding is also present.

| S-EPMC2983622 | biostudies-literature

N-(5-Amino-1H-1,2,4-triazol-3-yl)pyridine-2-carboxamide.

Project description:The title compound, C(8)H(8)N(6)O, was obtained by the reaction of 3,5-diamino-1,2,4-triazole with ethyl 2-picolinate in a glass oven. The dihedral angles formed between the plane of the amide group and the pyridine and triazole rings are 11.8?(3) and 5.8?(3)°, respectively. In the crystal, an extensive system of classical N-H?N and N-H?O hydrogen bonds generate an infinite three-dimensional network.

| S-EPMC3569762 | biostudies-literature

2-(1H-Pyrazol-3-yl)pyridinium chloride monohydrate.

Project description:The title organic salt, C(8)H(8)N(3) (+)·Cl(-)·H(2)O, exhibits a rich hydrogen-bonding network involving all constituent species. The water mol-ecules are engaged in strong O-H?Cl inter-actions with the chloride anions, two neighboring protonated 2-(1H-pyrazol-3-yl)pyridinium species inter-act via N-H?N bonds with two pyrazole rings. Further, a short and highly directional C-H?O inter-action is observed connecting the pyridinium ring to the water mol-ecule of crystallization. Weak C-H?Cl and N-H?Cl inter-actions contribute to the stabilization of the crystal structure.

| S-EPMC2977379 | biostudies-other

2-Amino-5-(1H-tetra-zol-5-yl)pyridinium chloride.

Project description:In the title salt, C(6)H(7)N(6) (+)·Cl(-), there are two organic cations with similar conformations and two chloride anions in the asymmetric unit. The pyridine and tetra-zole rings are essentially coplanar in each cation, with dihedral angles of 4.94 (15) and 5.41 (14)°. The pyridine N atoms are protonated. The crystal packing is stabilized by N-H⋯N and N-H⋯Cl hydrogen bonds, forming an infinite sheets parallel to the (101).

| S-EPMC2959660 | biostudies-literature

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.

| S-EPMC3770399 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data