Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Nitro-1H-1,2,4-triazole.

ABSTRACT: The asymmetric unit of the title compound, C(2)H(2)N(4)O(2), contains two crystallographically independent mol-ecules in which the triazole rings are essentially planar, with maximum deviations of 0.003?(1)?Å in both molecules. The dihedral angle between the two 1H-1,2,4-triazole rings is 56.58?(5)°. In the crystal, mol-ecules are linked via inter-molecular N-H?N and C-H?O hydrogen bonds, forming a supra-molecular chain along the b axis.

SUBMITTER: Hemamalini M

PROVIDER: S-EPMC3050167 | biostudies-literature | 2010 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Nitro-1H-1,2,4-triazole.

Hemamalini Madhukar M Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20101204 Pt 1

The asymmetric unit of the title compound, C(2)H(2)N(4)O(2), contains two crystallographically independent mol-ecules in which the triazole rings are essentially planar, with maximum deviations of 0.003 (1) Å in both molecules. The dihedral angle between the two 1H-1,2,4-triazole rings is 56.58 (5)°. In the crystal, mol-ecules are linked via inter-molecular N-H⋯N and C-H⋯O hydrogen bonds, forming a supra-molecular chain along the b axis. ...[more]

PMID: 21522657

Similar Datasets

1-(4-Nitro-phenoxy-meth-yl)-1H-1,2,4-triazole.

Project description:The asymmetric unit of the title compound, C(9)H(8)N(4)O(3), contains two independent mol-ecules. The dihedral angles formed by the triazole and benzene rings in the two independent mol-ecules are 83.3 (3) and 86.9 (4)°. The mol-ecular packing involves weak C-H⋯N and C-H⋯O inter-actions, and π-π stacking inter-actions [centroid-to-centroid distance 3.745 (1) Å] between the aromatic rings of pairs of mol-ecules.

| S-EPMC2914979 | biostudies-literature

3-(4-Nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(8)H(6)N(4)O(2)S, the 1,2,4-triazole ring and the nitro group form dihedral angles of 6.26 (13) and 9.5 (3)°, respectively, with the phenyl ring. In the crystal, the mol-ecules are linked via pairs of N-H⋯S hydrogen bonds, generating [010] chains which contain R(2) (2) (8) ring motifs. The crystal structure is further stabilized by π-π stacking [centroid-centroid distance = 3.5491 (14) Å] inter-actions.

| S-EPMC3200626 | biostudies-literature

1H-1,2,4-Triazole-3-carboxamide.

Project description:Planar mol-ecules of the title compound, C(3)H(4)N(4)O, are organized into sheets by extensive N-H⋯O and N-H⋯N hydrogen bonding in the (101) plane of the crystal structure. These hydrogen bonds may also stabilize the mol-ecule in the Z form. The title compound is in the amide form, as shown by the C=O bond length [1.252 (2) Å].

| S-EPMC2961543 | biostudies-literature

Novel 3-nitro-1H-1,2,4-triazole-based aliphatic and aromatic amines as anti-chagasic agents.

Project description:A series of novel 2-nitro-1H-imidazole- and 3-nitro-1H-1,2,4-triazole-based aromatic and aliphatic amines were screened for antitrypanosomal activity and mammalian cytotoxicity by the Drugs for Neglected Diseases initiative (DNDi). Out of 42 compounds tested, 18 3-nitro-1,2,4-triazoles and one 2-nitroimidazole displayed significant growth inhibitory properties against T. cruzi amastigotes (IC(50) ranging from 40 nM to 1.97 μM), without concomitant toxicity toward the host cells (L6 cells), having selectivity indices (SI) 44-1320. Most (16) of these active compounds were up to 33.8-fold more potent than the reference drug benznidazole, tested in parallel. Five novel 3-nitro-1,2,4-triazoles were active against bloodstream-form (BSF) T. b. rhodesiense trypomastigotes (IC(50) at nM levels and SI 220-993). An NADH-dependent nitroreductase (TbNTR) plays a role in the antiparasitic activity because BSF T. b. brucei trypomastigotes with elevated TbNTR levels were hypersensitive to tested compounds. Therefore, a novel class of affordable 3-nitro-1,2,4-triazole-based compounds with antitrypanosomal activity has been identified.

| S-EPMC3258117 | biostudies-literature

3-(2-Chloro-phen-yl)-4-(4-nitro-phen-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the crystal structure of the title triazole compound, C(14)H(9)ClN(4)O(2)S, mol-ecules are connected into centrosymmetric dimers by pairs of N-H⋯S hydrogen bonds. In addition, there are weak C-H⋯N hydrogen bonds stabilizing the crystal structure. The dihedral angles between the triazole ring and the two benzene rings are 73.0 (4) and 72.9 (4)°.

| S-EPMC3152097 | biostudies-literature

4-[(3-Nitro-benzyl-idene)amino]-3-(pyridin-4-yl)-1H-1,2,4-triazole-5(4H)-thione.

Project description:In the title compound, C(14)H(10)N(6)O(2)S, the dihedral angle between the pyridine and triazole rings is 3.21 (10)°. The mol-ecule is significantly twisted about the N(t)-N(b) (t = triazole and b = benzyl-idene) bond [C-N(t)-N(b)=C = 151.64 (17)°]. In the crystal, mol-ecules are linked by weak N-H⋯N hydrogen bonds, generating C(8) chains propagating in [10[Formula: see text]].

| S-EPMC3274976 | 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

Dichloridotetra-kis-(1H-1,2,4-triazole-?N(4))copper(II).

Project description:The central Cu(II) atom of the molecular title complex, [CuCl(2)(C(2)H(3)N(3))(4)], is situated on a site with symmetry 2.22. It is six-coordinated in an elongated octa-hedral geometry, with the equatorial plane defined by four N atoms of four 1,2,4-triazole ligands and the axial positions occupied by two Cl atoms situated on a twofold axis. The mol-ecules are connected via N-H?Cl hydrogen bonds and the crystal consists of two inter-penetrating three-dimensional hydrogen-bonded frameworks.

| S-EPMC3343794 | biostudies-literature

5-Amino-3-methyl-1-phenyl-1H-1,2,4-triazole.

Project description:In the title compound, C(9)H(10)N(4), the phenyl and triazole rings make a dihedral angle of 38.80 (2)°. N-H⋯N hydrogen bonds link the mol-ecules, forming centrosymmetric R(2) (2)(8) rings; these rings are inter-connected through a C(5) chain, building up a zigzag layer parallel to the (100) plane.

| S-EPMC2961023 | biostudies-literature

Polymorphism, phase transformation and energetic properties of 3-nitro-1,2,4-triazole.

Project description:We report the preparation, analysis, and phase transformation behavior of polymorphs of 3-nitro-1,2,4-triazole. The compound crystallizes in two different polymorphic forms, Form I (tetragonal, P41212) and Form II (monoclinic, P21/c). Analysis of the polymorphs has been investigated using microscopy, differential scanning calorimetry, in situ variable-temperature powder X-ray diffraction, and single-crystal X-ray diffraction. On heating, Form II converts into Form I irreversibly, and on further heating, decomposition is observed. In situ powder X-ray diffraction studies revealed that Form II transforms to Form I above 98 °C, indicating that Form I is more stable than Form II at high temperature. Form II of 3-nitro-1,2,4-triazole has good detonation properties (V det = 8213 m s-1, P C-J = 27.45 GPa), and low sensitivity (IS > 40 J, FS = 360 N, ESD = 29 J), which make it a competitive candidate for use as a new insensitive explosive.

| S-EPMC9082135 | 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