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

Systemtic Name: ethyl 4-[[3-(2-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[3-(2-chlorophenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-(2-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[3-(2-chlorophenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[3-(2-chlorophenyl)-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C17H23ClN5O2S+ MolecularWeight: 396.91482

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=CC=C3Cl)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)C3=CC=CC=C3Cl)C

InChI

InChI=1S/C17H22ClN5O2S/c1-3-25-17(24)22-10-8-21(9-11-22)12-23-16(26)20(2)15(19-23)13-6-4-5-7-14(13)18/h4-7H,3,8-12H2,1-2H3/p+1