tert-butyl 4-[[3-(3-azanyl-3-oxidanylidene-propyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[[3-(3-azanyl-3-oxidanylidene-propyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[[3-(3-amino-3-oxo-propyl)-4-ethyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[[3-(3-amino-3-oxopropyl)-4-ethyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[[3-(3-amino-3-keto-propyl)-4-ethyl-5-thioxo-1,2,4-triazol-1-yl]methyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C17H31N6O3S+ MolecularWeight: 399.53144

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C(=O)OC(C)(C)C)CCC(=O)N

Isomeric SMILES

CCN1C(=NN(C1=S)C[NH+]2CCN(CC2)C(=O)OC(C)(C)C)CCC(=O)N

InChI

InChI=1S/C17H30N6O3S/c1-5-22-14(7-6-13(18)24)19-23(15(22)27)12-20-8-10-21(11-9-20)16(25)26-17(2,3)4/h5-12H2,1-4H3,(H2,18,24)/p+1