ethyl 1-[(4-phenyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-[(4-phenyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[4-phenyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-phenyl-3-(3-pyridinyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(4-phenyl-3-pyridin-3-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-phenyl-3-(3-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C22H26N5O2S+ MolecularWeight: 424.53914

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CN=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C22H25N5O2S/c1-2-29-21(28)17-10-13-25(14-11-17)16-26-22(30)27(19-8-4-3-5-9-19)20(24-26)18-7-6-12-23-15-18/h3-9,12,15,17H,2,10-11,13-14,16H2,1H3/p+1