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

Systemtic Name: ethyl 4-[[4-phenyl-3-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3-benzyl-4-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-phenyl-3-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3-benzyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3-benzyl-4-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C23H28N5O2S+ MolecularWeight: 438.56572

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)CC3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)CC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C23H27N5O2S/c1-2-30-23(29)26-15-13-25(14-16-26)18-27-22(31)28(20-11-7-4-8-12-20)21(24-27)17-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3/p+1