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

Systemtic Name: ethyl (3S)-1-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[4-allyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[4-allyl-3-(4-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H29N4O3S+ MolecularWeight: 417.54496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)OC)CC=C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=C(C=C3)OC)CC=C

InChI

InChI=1S/C21H28N4O3S/c1-4-12-24-19(16-8-10-18(27-3)11-9-16)22-25(21(24)29)15-23-13-6-7-17(14-23)20(26)28-5-2/h4,8-11,17H,1,5-7,12-15H2,2-3H3/p+1/t17-/m0/s1