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

Systemtic Name: ethyl 4-[[3-[(4-cyclohexylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[[3-[(4-cyclohexylphenoxy)methyl]-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-[(4-cyclohexylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[[3-[(4-cyclohexylphenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[3-[(4-cyclohexylphenoxy)methyl]-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C24H36N5O3S+ MolecularWeight: 474.63934

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)COC3=CC=C(C=C3)C4CCCCC4)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CN2C(=S)N(C(=N2)COC3=CC=C(C=C3)C4CCCCC4)C

InChI

InChI=1S/C24H35N5O3S/c1-3-31-24(30)28-15-13-27(14-16-28)18-29-23(33)26(2)22(25-29)17-32-21-11-9-20(10-12-21)19-7-5-4-6-8-19/h9-12,19H,3-8,13-18H2,1-2H3/p+1