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

Systemtic Name: ethyl 1-[[4-phenyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[[4-phenyl-3-(2-thienylmethyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[4-phenyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[[4-phenyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-phenyl-3-(2-thenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C22H27N4O2S2+ MolecularWeight: 443.60538

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)CC3=CC=CS3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1CC[NH+](CC1)CN2C(=S)N(C(=N2)CC3=CC=CS3)C4=CC=CC=C4

InChI

InChI=1S/C22H26N4O2S2/c1-2-28-21(27)17-10-12-24(13-11-17)16-25-22(29)26(18-7-4-3-5-8-18)20(23-25)15-19-9-6-14-30-19/h3-9,14,17H,2,10-13,15-16H2,1H3/p+1