Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

N-(1H-1,2,4-Triazol-5-yl)pyridine-2-carboxamide.

ABSTRACT: In the structure of the title compound, C(8)H(7)N(5)O, the pyridine ring and the imidazole ring are nearly coplanar, making a dihedral angle of 2.97 (15)°. An intra-molecular N-H⋯O hydrogen bond occurs. In the crystal mol-ecules are connected by inter-molecular hydrogen bonds and π-π stacking inter-actions between neighboring imidazole rings [centroid-centroid distance = 3.5842 (5) Å and off-set angle = 21.77°], leading to the formation of a two-dimensional supra-molecular sheet.

SUBMITTER: Miao J

PROVIDER: S-EPMC2970976 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

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

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

Crystal structures of 2,6-bis-[(1H-1,2,4-triazol-1-yl)meth-yl]pyridine and 1,1-[pyridine-2,6-diylbis(methyl-ene)]bis-(4-methyl-1H-1,2,4-triazol-4-ium) iodide triiodide.

Project description:In the structures of the 2,6-bis-(1,2,4-triazoly-3-yl)methyl-substituted pyridine compound, C11H11N7, (I) and the iodide triiodide salt, C13H17N7 (2+)·I(-)·I3 (-), (II), the dihedral angles between the two triazole rings and the pyridine ring are 66.4 (1) and 74.6 (1)° in (I), and 68.4 (2)° in (II), in which the dication lies across a crystallographic mirror plane. The overall packing structure for (I) is two-dimensional with the layers lying parallel to the (001) plane. In (II), the triiodide anion lies within the mirror plane, occupying the space between the two triazole substituent groups and was found to have minor disorder [occupancy ratio 0.9761 (9):0.0239 (9)]. The overall packing of structure (II) can be described as two-dimensional with the layers stacking parallel to the (001) plane. In the crystal, the predominant inter-molecular inter-actions in (I) and (II) involve the acidic hydrogen atom in the third position of the triazole ring, with either the triazole N-atom acceptor in weak C-H⋯N hydrogen bonds in (I), or with halide counter-ions through C-H⋯I inter-actions, in (II).

| S-EPMC4384632 | biostudies-literature

2-(5-{6-[5-(Pyrazin-2-yl)-1H-1,2,4-triazol-3-yl]pyridin-2-yl}-1H-1,2,4-triazol-3-yl)pyrazine.

Project description:In the title mol-ecule, C(17)H(11)N(11), the five rings are almost coplanar [maxium deviation 0.1949 (1) Å]. The dihedral angles between the two pyrazine rings and the two triazole rings are 1.52 (4) and 2.51 (5)°, respectively. The central pyridine ring forms dihedral angles of 5.57 (1) and 1.71 (1)° with the two triazole rings. The crystal packing consists of a three-dimensional network structure generated by inter-molecular N-H⋯N hydrogen bonds. The crystal structure is further consolidated by π-π stacking [centroid-to-centroid distances 3.599 (10) and 4.769 (13) Å].

| S-EPMC3200783 | biostudies-literature

2-[4-(1H-1,2,4-Triazol-1-yl)phen-yl]-1H-benzimidazole.

Project description:In the title compound, C(15)H(11)N(5), the benzimidazole ring system is nearly planar [maximum deviation = 0.039?(2)?Å], and is oriented at a dihedral angle of 28.85?(10)° with respect to the benzene ring; the dihedral angle between the triazole and benzene rings is 17.30?(15)°. In the crystal N-H?N hydrogen bonds link the mol-ecules into chains. Weak C-H?N inter-actions are also present.

| S-EPMC3470242 | biostudies-literature

2,6-Bis(4H-1,2,4-triazol-4-yl)pyridine dihydrate.

Project description:In the asymmetric unit of the title compound, C(9)H(7)N(7)·2H(2)O, there are two formula units in which the two triazole rings of each of the organic component mol-ecules form dihedral angles of 7.0?(4)/6.9?(4) and 2.7?(4)/3.6?(4)° with the respective central pyridine rings. The four water mol-ecules of solvation form O-H?O hydrogen bonds among themselves and O-H?N bonds with the N-atom acceptors of the triazine rings, giving a three-dimensional framework structure.

| S-EPMC3151751 | biostudies-literature

2,6-Bis(4H-1,2,4-triazol-4-yl)pyridine dihydrate.

Project description:The asymmetric unit of the title compound, C(9)H(7)N(7)·2H(2)O, comprises three formula units. The dihedral angles between the triazole rings and the respective central pyridine rings are 4.87 (16)/1.39 (17), 6.46 (16)/7.61 (16) and 7.00 (16)/3.77 (17)°. The water mol-ecules form O-H⋯O hydrogen bonds between themselves and O-H⋯N hydrogen bonds with the N-atom acceptors of the triazole rings, producing a three-dimensional framework.

| S-EPMC3247355 | 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

3-Pyridin-2-yl-1H-1,2,4-triazol-5-amine.

Project description:In the title compound, C(7)H(7)N(5), the non-H atoms are almost coplanar (r.m.s. deviation = 0.050?Å), with the N atom of pyridine ring oriented to the N-N(H) side of the 1,2,4-triazole ring. The mean planes of the pyridine and 1,2,4-triazole rings form a dihedral angle of 5.58?(7)°. The N atom of the amino group adopts a pyramidal configuration. The mol-ecules are linked into a two-dimensional network parallel to (10) by N-H?N hydrogen bonds.

| S-EPMC2968045 | biostudies-literature

1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone.

Project description:In the mol-ecule of the title compound, C(10)H(9)N(3)O, the triazole and phenyl rings are nearly perpendicular to each other, with a dihedral angle of 88.72 (4)°. In the crystal structure, inter-molecular C-H⋯O and C-H⋯N hydrogen bonds link the mol-ecules. There are C-H⋯π contacts between the 1,2,4-triazole rings, and between the phenyl and 1,2,4-triazole rings, and there is a weak π-π contact between the 1,2,4-triazole and phenyl rings [centroid-to-centroid distance = 4.547 (1) Å].

| S-EPMC2962216 | 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