Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-Amino-3-(4-hydroxy-phen-yl)-1H-1,2,4-triazol-5(4H)-one.

ABSTRACT: The mol-ecule of the title compound, C(8)H(8)N(4)O(2), is nearly planar, with a dihedral angle between the rings of 1.1?(1)°. Adjacent mol-ecules are linked into a layered structure by hydr-oxy-oxo O-H?O and triazol-yl-hydr-oxy N-H?O hydrogen bonds. Only one of the H atoms of the pyramidal amino group is engaged in building up the infinite layer. The second H atom of the amino group also shows hydrogen-bonding inter-actions, linking adjacent layers into a three-dimensional network.

SUBMITTER: Shi KG

PROVIDER: S-EPMC2960044 | biostudies-literature | 2008 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-Amino-3-(4-hydroxy-phen-yl)-1H-1,2,4-triazol-5(4H)-one.

Shi Kai-Ge KG Yang Guang G Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20081129 Pt 12

The mol-ecule of the title compound, C(8)H(8)N(4)O(2), is nearly planar, with a dihedral angle between the rings of 1.1 (1)°. Adjacent mol-ecules are linked into a layered structure by hydr-oxy-oxo O-H⋯O and triazol-yl-hydr-oxy N-H⋯O hydrogen bonds. Only one of the H atoms of the pyramidal amino group is engaged in building up the infinite layer. The second H atom of the amino group also shows hydrogen-bonding inter-actions, linking adjacent layers into a three-dimensional network. ...[more]

PMID: 21581448

Similar Datasets

1-(4-Chloro-phen-yl)-1H-1,2,4-triazol-5(4H)-one.

Project description:In the title compound, C8H6ClN3O, the dihedral angle between the 1,2,4-triazole and benzene rings is 4.60 (9)° and an intra-molecular C-H⋯O inter-action closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds generate R 2 (2)(8) loops and C-H⋯O inter-actions link the dimers into [100] chains. Weak π-π stacking inter-actions [centroid-centroid distance = 3.644 (1) Å] are also observed.

| S-EPMC3998536 | biostudies-literature

1-(4-Methoxy-phen-yl)-3-methyl-1H-1,2,4-triazol-5(4H)-one.

Project description:In the title compound, C(10)H(11)N(3)O(2), the triazole ring has a dihedral angle of 11.55?(2)° relative to the benzene ring. The crystal packing is stabilized by inter-molecular N-H?O and C-H?O hydrogen bonds, and by weak ?-? stacking inter-actions [centroid-to-centroid distance = 3.545?(3)?Å].

| S-EPMC2959649 | 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

4-n-Butyl-3-(3-methyl-phen-yl)-1H-1,2,4-triazol-5(4H)-one.

Project description:In the mol-ecule of the title compound, C(13)H(17)N(3)O, the two rings make a dihedral angle of 56.63?(13)°. Mol-ecules are linked by strong N-H?O inter-molecular hydrogen bonds into chains running along the c axis.

| S-EPMC2962021 | biostudies-literature

4-(3-Methoxy-phen-yl)-3-[2-(4-methoxy-phen-yl)eth-yl]-1H-1,2,4-triazol-5(4H)-one.

Project description:The asymmetric unit of the title compound, C(18)H(19)N(3)O(3), contains two crystallographically independent but similar mol-ecules. The triazole ring is oriented with respect to the benzene rings to form dihedral angles of 57.96?(6) and 7.01?(6)° in one mol-ecule, and 64.37?(5) and 10.73?(5)° in the other. The two independent mol-ecules are linked into a dimer by inter-molecular N-H?O hydrogen bonds.

| S-EPMC2968207 | biostudies-literature

4-(4-Methoxy-phen-yl)-3-[2-(2-methoxy-phen-yl)eth-yl]-1H-1,2,4-triazol-5(4H)-one.

Project description:The title compound, C(18)H(19)N(3)O(3), is a biologically active triazole derivative. The five-membered ring is oriented with respect to the six-membered rings at dihedral angles of 51.59?(4) and 61.37?(4)°. The crystal structure is stabilized by inter-molecular N-H?O hydrogen-bond inter-actions between centrosymmetrically related mol-ecules [the dihedral angle between the benzene rings is 47.44?(5)°].

| S-EPMC2968336 | biostudies-literature

4-[2-(4-Hy-droxy-phen-yl)eth-yl]-3-propyl-1H-1,2,4-triazol-5(4H)-one.

Project description:The asymmetric unit of the title compound, C(13)H(17)N(3)O(2), contains eight crystallographically independent mol-ecules. The planes of the benzene and triazole rings in the eight mol-ecules make dihedral angles of 5.53?(13), 9.33?(13), 19.28?(11), 17.36?(8), 12.84?(12), 8.03?(8), 19.97?(11), and 7.98?(8)°. The eight mol-ecules in the asymmetric unit are linked by inter-molecular O-H?O and N-H?O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3379251 | biostudies-literature

7-Diethyl-amino-2-propyl-sulfan-yl-3-(1H-1,2,4-triazol-1-yl)-4H-thio-chromen-4-one.

Project description:In the title compound, C(18)H(22)N(4)OS(2), the six-membered rings are almost coplanar, showing a dihedral angle between the mean planes of 9.0?(4)°, while the triazol ring is nearly perpendicular to the thio-chromen-4-one unit, making an angle of 89.8?(4)°. In the crystal, C-H?N hydrogen bonds link the mol-ecules in a stacked arrangement along the c axis.

| S-EPMC3344555 | biostudies-literature

1-(4-Chloro-2-fluoro-phen-yl)-4-difluoro-methyl-3-methyl-1H-1,2,4-triazol-5(4H)-one.

Project description:In the crystal structure of the title compound, C(10)H(7)ClF(3)N(3)O, pairs of mol-ecules are connected into dimers via pairs of C-H⋯O hydrogen bonds. The dihedral angle between the benzene ring and attached triazolone ring is 53.2 (1)°.

| S-EPMC3344009 | biostudies-literature

3,3'-Dimethyl-4,4'-(hexane-1,6-di-yl)bis-[1H-1,2,4-triazol-5(4H)-one].

Project description:The title compound, C(12)H(20)N(6)O(2), has a centre of symmetry. The mol-ecule consists of two triazole rings joined by an aliphatic -(CH(2))(6)- chain. The crystal structure is stabilized by inter-molecular N-H?O hydrogen bonds and by ?-? stacking inter-actions between the triazole rings of inversion-related mol-ecules [centroid-centroid distance = 3.277?(8)?Å].

| S-EPMC2983399 | 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