Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(E)-3-Allyl-sulfanyl-N-(4-methoxy-benzyl-idene)-5-(3,4,5-trimethoxy-phen-yl)-4H-1,2,4-triazol-4-amine.

ABSTRACT: The title compound, C(22)H(24)N(4)O(4)S, adopts a trans configuration with respect to the C=N double bond. A weak intra-molecular C-H?N hydrogen bond is observed between the N atom of the C=N double bond and its neighboring phenyl H atom. The crystal structure is stabilized by inter-molecular C-H?N hydrogen bonds and C-H?? inter-actions.

SUBMITTER: Li QZ

PROVIDER: S-EPMC2968670 | biostudies-literature | 2009 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(E)-3-Allyl-sulfanyl-N-(4-methoxy-benzyl-idene)-5-(3,4,5-trimethoxy-phen-yl)-4H-1,2,4-triazol-4-amine.

Li Qian-Zhu QZ Song Bao-An BA Yang Song S Zheng Yu-Guo YG Guo Qing-Qing QQ

Acta crystallographica. Section E, Structure reports online 20090206 Pt 3

The title compound, C(22)H(24)N(4)O(4)S, adopts a trans configuration with respect to the C=N double bond. A weak intra-molecular C-H⋯N hydrogen bond is observed between the N atom of the C=N double bond and its neighboring phenyl H atom. The crystal structure is stabilized by inter-molecular C-H⋯N hydrogen bonds and C-H⋯π inter-actions. ...[more]

PMID: 21582140

Similar Datasets

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

3-Benzyl-sulfanyl-1H-1,2,4-triazol-5-amine.

Project description:In the title mol-ecule, C(9)H(10)N(4)S, the dihedral angle between the benzene and triazole rings is 81.05?(5)°. In the crystal, N-H?N hydrogen bonds link the mol-ecules into infinite zigzag chains along [010].

| S-EPMC3254435 | biostudies-literature

3-Benzyl-sulfanyl-5-(4-phenyl-1H-1,2,3-triazol-1-ylmeth-yl)-4H-1,2,4-triazol-4-amine.

Project description:The mol-ecule of the title compound, C(18)H(17)N(7)S, is non-planar, with a dihedral angle of 71.4 (4)° between the two triazole rings, and an angle of 15.5 (3)° between the two phenyl rings. An intra-molecular N-H⋯S hydrogen bond forms a five-membered ring.

| S-EPMC2962172 | biostudies-literature

(E)-N-Benzyl-idene-4H-1,2,4-triazol-4-amine.

Project description:The title compound, C(9)H(8)N(4), crystallizes with three independent mol-ecules (A, B and C) per asymmetric unit. The independent mol-ecules differ slightly in their conformations, the dihedral angles between the triazole and phenyl rings in mol-ecules A, B and C being 4.8?(2), 9.7?(2) and 7.2?(2)°, respectively. In the crystal, the independent mol-ecules are linked into a trimer by C-H?N hydrogen bonds.

| S-EPMC2983682 | biostudies-literature

N-[4-(Dimethyl-amino)-benzyl-idene]-4H-1,2,4-triazol-4-amine.

Project description:The title compound, C(11)H(13)N(5), is a Schiff base synthesized by the reaction of 4-amino-4H-1,2,4-triazole and 4-(dimethyl-amino)-benzaldehyde. The dihedral angle between the benzene and triazole rings is 43.09 (11)°. The crystal structure displays weak C-H⋯N inter-actions.

| S-EPMC3344478 | biostudies-literature

3-Methyl-sulfanyl-5-phenyl-4H-1,2,4-triazol-4-amine-water (6/1).

Project description:In the title compound, 6C(9)H(10)N(4)S·H(2)O, the dihedral angle between the five-membered triazole ring and the phenyl ring is 44.33 (16)°. The solvent water molecule is disordered about a special position with symmetry and its occupancy cannot be greater than 0.1667. The crystal structure is stabilized by inter-molecular N-H⋯N and C-H⋯N hydrogen bonds.

| S-EPMC2969018 | biostudies-literature

2-Phenyl-4-(3,4,5-trimethoxy-benzyl-idene)-1,3-oxazol-5(4H)-one.

Project description:The title compound, C(19)H(17)NO(5), was synthesized as part of a continuing project involving the structures of oxazolone derivatives. The mol-ecule adopts a Z configuration about the central olefinic bond. The 2-phenyl ring is slightly twisted out of the plane of the oxazolone ring system by 11.2 (2)°. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2960957 | biostudies-literature

5-(2-Methoxy-benz-yl)-4-(2-methoxy-phen-yl)-4H-1,2,4-triazol-3-ol.

Project description:In the mol-ecule of the title compound, C(17)H(17)N(3)O(3), the triazole ring is oriented at dihedral angles of 88.09?(3) and 83.72?(3)° with respect to the 2-methoxy-benzyl and 2-methoxy-phenyl rings, respectively. The dihedral angle between the 2-methoxy-benzyl and 2-methoxy-phenyl rings is 52.95?(3)°. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers. There is a ?-? contact between the 2-methoxy-phenyl rings [centroid-centroid distance = 3.811?(3)?Å].

| S-EPMC2968299 | biostudies-literature

5-(3-Methoxy-pheneth-yl)-4-(2-methoxy-phen-yl)-4H-1,2,4-triazol-3-ol.

Project description:In the mol-ecule of the title compound, C(18)H(19)N(3)O(3), the triazole ring is oriented with respect to the 3-methoxy-phenyl and 2-methoxy-phenyl rings at dihedral angles of 11.79 (3) and 89.22 (3)°, respectively. The dihedral angle between the two benzene rings is 85.95 (3)°. In the crystal structure, inter-molecular O-H⋯N and C-H⋯O hydrogen bonds link the mol-ecules. There is a π-π contact between the triazole and 3-methoxy-phenyl rings [centroid-centroid distance = 3.916 (3) Å]. There is a π-π contact between the triazole and one of the 3-methoxy-phenyl rings [centroid-centroid distance = 3.916 (3) Å ]. C-H⋯π contacts are also found between the benzene ring and the methyl groups of their 3-methoxy-substituents.

| S-EPMC2959665 | biostudies-literature

4-Benzyl-1-p-tolyl-1H-1,2,4-triazol-5(4H)-one.

Project description:In the title compound, C(16)H(15)N(3)O, the triazole ring makes dihedral angles of 7.08?(2) and 74.53?(3)° with the two outer aromatic rings. The crystal packing is stabilized by very short inter-molecular C-H?O hydrogen bonds and weak ?-? stacking inter-actions [centroid-to-centroid distance 3.632?(3)?Å], resulting in the formation of zigzag chains parallel to the b axis.

| S-EPMC2968189 | 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