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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=NC=C3)C4=CC=CC=C4

InChI

InChI=1S/C22H25N5O2S/c1-2-29-21(28)18-7-6-14-25(15-18)16-26-22(30)27(19-8-4-3-5-9-19)20(24-26)17-10-12-23-13-11-17/h3-5,8-13,18H,2,6-7,14-16H2,1H3/p+1/t18-/m0/s1