Browse
Submit Data
Databases
API
Help

Dataset Information

47 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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)°.

SUBMITTER: Ren DM

PROVIDER: S-EPMC3344009 | biostudies-literature | 2012 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Ren Dong-Mei DM Wang Yong-Yi YY

Acta crystallographica. Section E, Structure reports online 20120314 Pt 4

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)°. ...[more]

PMID: 22589918

Similar Datasets

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

Project description:In the title compound, C(10)H(6)ClF(3)N(4)O(3), the dihedral angle between the benzene ring and the triazolone ring is 59.9 (1)°, while the nitro substituent subtends an angle of 39.5 (1)° to the benzene ring plane. In the crystal, pairs of mol-ecules form inversion dimers via C-H⋯O hydrogen bonds.

| S-EPMC3344505 | biostudies-literature

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 π-π stacking inter-actions [centroid-to-centroid distance = 3.545 (3) Å].

| S-EPMC2959649 | 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

1-(2,4-Difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)ethanol.

Project description:In the title compound, C(10)H(9)F(2)N(3)O, the dihedral angle between the mean planes of the triazole and benzene rings is 20.6 (2)°. In the crystal, mol-ecules are linked by strong O-H⋯ N hydrogen bonds into chains with graph-set notation C(9) along [100]. Weak C-H⋯N and C-H⋯F inter-actions are also observed.

| S-EPMC3379317 | biostudies-literature

1-(2,4-Difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)ethanol.

Project description:In the title compound, C(10)H(9)F(2)N(3)O, the dihedral angle between the rings is 22.90?(4)°. In the crystal, C-H?F and O-H?N hydrogen bonds link the mol-ecules into chains along [010].

| S-EPMC3275188 | biostudies-literature

(Z)-1-(2,4-Difluoro-phen-yl)-3-(4-fluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one.

Project description:In the title mol-ecule, C(17)H(10)F(3)N(3)O, the C=C bond connecting the triazole ring and 4-fluoro-phenyl groups adopts a Z conformation. The triazole ring forms dihedral angles of 15.3 (1) and 63.5 (1)°, with the 2,4-difluoro-substituted and 4-fluoro-substituted benzene rings, respectively. The dihedral angle between the two benzene rings is 51.8 (1)°.

| S-EPMC3344134 | biostudies-literature

(Z)-3-(4-Chloro-phen-yl)-1-(2,4-difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one.

Project description:The asymmetric unit of the title compound, C(17)H(10)ClF(2)N(3)O, contains three independent mol-ecules. In each mol-ecule, the C=C bond has a cis conformation with respect to the triazole and chloro-phenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chloro-phenyl benzene rings, respectively, are 20.10 (14) and 73.22 (15), 25.31 (15) and 84.44 (15), and 16.44 (13) and 61.72 (14)° in the three mol-ecules while the dihedral angles between the benzene rings are 66.54 (13), 85.82 (12) and 58.37 (12)°.

| S-EPMC3379402 | biostudies-literature

(2,4-Difluoro-phen-yl)[1-(1H-1,2,4-triazol-1-yl)cyclo-prop-yl]methanone.

Project description:The asymmetric unit of the title compound, C(12)H(9)F(2)N(3)O, contains two independent mol-ecules (A and B) in which the benzene and cyclo-propane rings form dihedral angles of 33.0 (1) and 29.7 (1)°, respectively. In the crystal, weak inter-molecular C-H⋯O hydrogen bonds link alternating A and B mol-ecules into chains along [010].

| S-EPMC3247327 | biostudies-literature

(Z)-1-(2,4-Difluoro-phen-yl)-2-(1H-1,2,4-triazol-1-yl)ethanone oxime.

Project description:In the title compound, C(10)H(8)F(2)N(4)O, the dihedral angle between the rings is 65.4 (1)°. In the crystal, inter-molecular O-H⋯N and C-H⋯F hydrogen bonds link the mol-ecules in a stacked arrangement along the a and c axes, respectively.

| S-EPMC3239095 | 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