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

Systemtic Name: ethyl (3R)-1-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3R)-1-[[4-ethyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-1-[[4-ethyl-3-(4-methoxyphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[[4-ethyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-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+]2CCCC(C2)C(=O)OCC)C3=CC=C(C=C3)OC

Isomeric SMILES

CCN1C(=NN(C1=S)C[NH+]2CCC[C@H](C2)C(=O)OCC)C3=CC=C(C=C3)OC

InChI

InChI=1S/C20H28N4O3S/c1-4-23-18(15-8-10-17(26-3)11-9-15)21-24(20(23)28)14-22-12-6-7-16(13-22)19(25)27-5-2/h8-11,16H,4-7,12-14H2,1-3H3/p+1/t16-/m1/s1