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

Systemtic Name: ethyl 4-[[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[3-(phenoxymethyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[3-(phenoxymethyl)-4-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C23H28N5O3S+ MolecularWeight: 454.56512

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)COC3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)COC3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C23H27N5O3S/c1-2-30-23(29)26-15-13-25(14-16-26)18-27-22(32)28(19-9-5-3-6-10-19)21(24-27)17-31-20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3/p+1