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

Systemtic Name: ethyl 1-[[4-(3-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[4-(3-chlorophenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-(3-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[4-(3-chlorophenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-(3-chlorophenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C17H22ClN4O2S+ MolecularWeight: 381.90018

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H21ClN4O2S/c1-2-24-16(23)13-6-8-20(9-7-13)12-22-17(25)21(11-19-22)15-5-3-4-14(18)10-15/h3-5,10-11,13H,2,6-9,12H2,1H3/p+1