ethyl 4-[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3,4-diphenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3,4-diphenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3,4-diphenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H26N5O2S+ MolecularWeight: 424.53914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C22H25N5O2S/c1-2-29-22(28)25-15-13-24(14-16-25)17-26-21(30)27(19-11-7-4-8-12-19)20(23-26)18-9-5-3-6-10-18/h3-12H,2,13-17H2,1H3/p+1