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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN(C1=S)C[NH+]2CCC(CC2)C(=O)OC)C3=CC=CC=C3Cl

Isomeric SMILES

CN1C(=NN(C1=S)C[NH+]2CCC(CC2)C(=O)OC)C3=CC=CC=C3Cl

InChI

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