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

Systemtic Name: ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-methyl-3-(phenoxymethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-methyl-3-(phenoxymethyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C18H26N5O3S+ MolecularWeight: 392.49574

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25N5O3S/c1-3-25-18(24)22-11-9-21(10-12-22)14-23-17(27)20(2)16(19-23)13-26-15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3/p+1