Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-{[5-(Adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfan-yl}-N,N-dimethyl-ethanamine.

ABSTRACT: In the title compound, C(17)H(28)N(4)S, the 1,2,4-triazole ring is nearly planar [maximum deviation = 0.005?(2)?Å]. There are no significant hydrogen bonds observed in the crystal structure. The crystal studied was a non-merohedral twin, the refined ratio of twin components being 0.281?(3):0.719?(3).

SUBMITTER: El-Emam AA

PROVIDER: S-EPMC3344488 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-{[5-(Adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfan-yl}-N,N-dimethyl-ethanamine.

El-Emam Ali A AA Lahsasni Siham S Asiri Hanadi H HH Quah Ching Kheng CK Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20120413 Pt 5

In the title compound, C(17)H(28)N(4)S, the 1,2,4-triazole ring is nearly planar [maximum deviation = 0.005 (2) Å]. There are no significant hydrogen bonds observed in the crystal structure. The crystal studied was a non-merohedral twin, the refined ratio of twin components being 0.281 (3):0.719 (3). ...[more]

PMID: 22590250

Similar Datasets

5-(Adamantan-1-yl)-3-(benzyl-sulfan-yl)-4-methyl-4H-1,2,4-triazole.

Project description:In the asymmetric unit of the title adamantyl derivative, C(20)H(25)N(3)S, there are two crystallographic independent mol-ecules with slightly different conformations. In one mol-ecule, the whole benzyl group is disordered over two orientations with the refined site-occupancy ratio of 0.63 (2):0.37 (2). The dihedral angles between the 1,2,4-triazole and phenyl rings are 24.3 (8) (major component) and 25.8 (13)° (minor component) in the disordered mol-ecule, whereas the corresponding angle is 51.53 (16)° in the other mol-ecule. In the crystal, mol-ecules are linked into a chain along the a axis by a weak C-H⋯N inter-action. Weak C-H⋯π inter-actions are also observed.

| S-EPMC3414345 | biostudies-literature

N-(2-Chloro-phen-yl)-2-({5-[4-(methyl-sulfan-yl)benz-yl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfan-yl)acetamide.

Project description:In the title mol-ecule, C(24)H(21)ClN(4)OS(2), the central 1,2,4-triazole ring forms dihedral angles of 89.05?(9), 86.66?(9) and 82.70?(10)° with the chloro-substituted benzene ring, the methyl-sulfanyl-substituted benzene ring and the phenyl ring, respectively. In the crystal, mol-ecules are linked into sheets parallel to (100) by inter-molecular N-H?N and weak C-H?O hydrogen bonds.

| S-EPMC3213509 | biostudies-literature

{1-[(3,5-Dimethyl-4H-1,2,4-triazol-4-yl)imino]eth-yl}ferrocene.

Project description:In the title compound, [Fe(C(5)H(5))(C(11)H(13)N(4))], the triazolyl and Cp ring form a dihedral angle of 76.6?(3)°. In the crystal structure, there are both intra- and inter-molecular C-H?? inter-actions, forming a one-dimensional chain structure along [010].

| S-EPMC2959328 | biostudies-literature

N-[(E)-2-Chloro-benzyl-idene]-3-(4-methyl-benzyl-sulfan-yl)-5-(3,4,5-trimethoxy-phen-yl)-4H-1,2,4-triazol-4-amine.

Project description:In the title compound, C(26)H(25)ClN(4)O(3)S, the acyclic imine group exhibits an E configuration. The triazole ring is oriented at dihedral angles of 53.84?(2), 70.77?(1) and 32.59?(3)° with respect to the benzene rings of the 2-chloro-benzyl-idene, 4-methyl-benzyl-sulfanyl and 3,4,5-trimethoxy-phenyl groups, respectively. The crystal packing is stabilized by weak inter-molecular C-H?N, C-H?S and C-H?? inter-actions.

| S-EPMC2968782 | biostudies-literature

2-(4H-1,2,4-Triazol-4-yl)pyrimidine.

Project description:The title compound, C(6)H(5)N(5), is almost planar, the triazole and pyrimidine rings forming a dihedral angle of 2.9?(13)°.

| S-EPMC3254411 | biostudies-literature

2-(4H-1,2,4-Triazol-4-yl)phenol.

Project description:In the title compound, C(8)H(7)N(3)O, the dihedral angle between the benzene and triazole rings is 41.74 (12)°.

| S-EPMC3007949 | biostudies-literature

Bis(4H-1,2,4-triazol-3-yl)disulfane.

Project description:The title compound, C(4)H(4)N(6)S(2), was synthesized by the reaction of 3-mercapto-1H-1,2,4-triazole with sodium hydrox-ide in ethanol. The mol-ecule possesses a crystallographically imposed twofold axis. Inter-molecular N-H⋯N hydrogen bonds link the mol-ecules into chains along the c axis.

| S-EPMC2915304 | 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

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 π-π stacking inter-actions between the triazole rings of inversion-related mol-ecules [centroid-centroid distance = 3.277 (8) Å].

| S-EPMC2983399 | 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

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