ethyl (3S)-1-[[3-(2-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-(2-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-(2-methoxyphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[3-(2-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-(2-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-(2-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=CC=C3OC)CC=C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CN2C(=S)N(C(=N2)C3=CC=CC=C3OC)CC=C

InChI

InChI=1S/C21H28N4O3S/c1-4-12-24-19(17-10-6-7-11-18(17)27-3)22-25(21(24)29)15-23-13-8-9-16(14-23)20(26)28-5-2/h4,6-7,10-11,16H,1,5,8-9,12-15H2,2-3H3/p+1/t16-/m0/s1