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

Systemtic Name: ethyl (3S)-1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(4-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(4-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C17H23N4O2S+ MolecularWeight: 347.45512

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H22N4O2S/c1-2-23-16(22)14-7-6-10-19(11-14)13-21-17(24)20(12-18-21)15-8-4-3-5-9-15/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3/p+1/t14-/m0/s1