A1IJV

2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid

Created:	2024-08-01
Last modified:	2024-11-27

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1 entries where A1IJV is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	12

2D diagram of A1IJV

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Chemical Component Summary
Name	2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid
Systematic Name (OpenEye OEToolkits)	2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid
Formula	n/a
Molecular Weight	451.353
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	COc1ccc(cc1OC)N2N=C(C(O)=O)C(=O)N(Cc3cccc(c3)C(F)(F)F)C2=O
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)N2C(=O)N(C(=O)C(=N2)C(=O)O)Cc3cccc(c3)C(F)(F)F
Canonical SMILES	CACTVS	3.385	COc1ccc(cc1OC)N2N=C(C(O)=O)C(=O)N(Cc3cccc(c3)C(F)(F)F)C2=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)N2C(=O)N(C(=O)C(=N2)C(=O)O)Cc3cccc(c3)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C20H16F3N3O6/c1-31-14-7-6-13(9-15(14)32-2)26-19(30)25(17(27)16(24-26)18(28)29)10-11-4-3-5-12(8-11)20(21,22)23/h3-9H,10H2,1-2H3,(H,28,29)
InChIKey	InChI	1.06	GZAVJDPTXDYRLB-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46003724

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.