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

Systemtic Name: ethyl (3S)-1-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[3-methyl-4-(m-tolyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[3-methyl-4-(3-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[3-methyl-4-(m-tolyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C19H27N4O2S+ MolecularWeight: 375.50828

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H26N4O2S/c1-4-25-18(24)16-8-6-10-21(12-16)13-22-19(26)23(15(3)20-22)17-9-5-7-14(2)11-17/h5,7,9,11,16H,4,6,8,10,12-13H2,1-3H3/p+1/t16-/m0/s1