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

Systemtic Name: ethyl 4-[(3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3-methyl-4-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3-methyl-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3-methyl-4-phenyl-5-thioxo-1,2,4-triazol-1-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C17H24N5O2S+ MolecularWeight: 362.46976

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23N5O2S/c1-3-24-17(23)20-11-9-19(10-12-20)13-21-16(25)22(14(2)18-21)15-7-5-4-6-8-15/h4-8H,3,9-13H2,1-2H3/p+1