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

Systemtic Name: ethyl 1-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[4-ethyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-ethyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C20H29N4O3S+ MolecularWeight: 405.53426

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN(C1=S)C[NH+]2CCC(CC2)C(=O)OCC)C3=CC=C(C=C3)OC

Isomeric SMILES

CCN1C(=NN(C1=S)C[NH+]2CCC(CC2)C(=O)OCC)C3=CC=C(C=C3)OC

InChI

InChI=1S/C20H28N4O3S/c1-4-23-18(15-6-8-17(26-3)9-7-15)21-24(20(23)28)14-22-12-10-16(11-13-22)19(25)27-5-2/h6-9,16H,4-5,10-14H2,1-3H3/p+1