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

Systemtic Name: ethyl 1-[[3-(4-methoxyphenyl)-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[4-isopropyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-(4-methoxyphenyl)-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[3-(4-methoxyphenyl)-4-propan-2-yl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-isopropyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C21H31N4O3S+ MolecularWeight: 419.56084

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N4O3S/c1-5-28-20(26)17-10-12-23(13-11-17)14-24-21(29)25(15(2)3)19(22-24)16-6-8-18(27-4)9-7-16/h6-9,15,17H,5,10-14H2,1-4H3/p+1