ethyl 6-cyano-5-oxidanylidene-7-phenethyl-1-phenyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-carboxylate

Systemtic Name: ethyl 6-cyano-5-oxidanylidene-7-phenethyl-1-phenyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-carboxylate Openeye Name: ethyl 6-cyano-5-oxo-7-phenethyl-1-phenyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-carboxylate CAS Name: 6-cyano-5-oxo-7-phenethyl-1-phenyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-carboxylic acid ethyl ester IUPAC Name: ethyl 6-cyano-5-oxo-7-phenethyl-1-phenyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-carboxylate Traditional Name: 6-cyano-5-keto-7-phenethyl-1-phenyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-4-ium-3-carboxylic acid ethyl ester Formula: C23H20N5O3+ MolecularWeight: 414.4366

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=[N+]2C(=O)C(=C(N=C2N(N1)C3=CC=CC=C3)CCC4=CC=CC=C4)C#N

Isomeric SMILES

CCOC(=O)C1=[N+]2C(=O)C(=C(N=C2N(N1)C3=CC=CC=C3)CCC4=CC=CC=C4)C#N

InChI

InChI=1S/C23H19N5O3/c1-2-31-22(30)20-26-28(17-11-7-4-8-12-17)23-25-19(18(15-24)21(29)27(20)23)14-13-16-9-5-3-6-10-16/h3-12H,2,13-14H2,1H3/p+1