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

Systemtic Name: ethyl 4-[[4-(3,4-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[4-(3,4-dimethylphenyl)-3-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[4-(3,4-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[4-(3,4-dimethylphenyl)-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[4-(3,4-dimethylphenyl)-3-phenyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C24H30N5O2S+ MolecularWeight: 452.5923

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H29N5O2S/c1-4-31-24(30)27-14-12-26(13-15-27)17-28-23(32)29(21-11-10-18(2)19(3)16-21)22(25-28)20-8-6-5-7-9-20/h5-11,16H,4,12-15,17H2,1-3H3/p+1