ethyl 1-(phenylmethyl)-5-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]-1,2,3-triazole-4-carboxylate

Systemtic Name: ethyl 1-(phenylmethyl)-5-[2-(4-phenylpiperazin-1-ium-1-yl)ethanoylamino]-1,2,3-triazole-4-carboxylate Openeye Name: ethyl 1-benzyl-5-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]triazole-4-carboxylate CAS Name: 5-[[1-oxo-2-(4-phenyl-1-piperazin-1-iumyl)ethyl]amino]-1-(phenylmethyl)-4-triazolecarboxylic acid ethyl ester IUPAC Name: ethyl 1-benzyl-5-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]triazole-4-carboxylate Traditional Name: 1-benzyl-5-[[2-(4-phenylpiperazin-1-ium-1-yl)acetyl]amino]triazole-4-carboxylic acid ethyl ester Formula: C24H29N6O3+ MolecularWeight: 449.52546

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(N=N1)CC2=CC=CC=C2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(N(N=N1)CC2=CC=CC=C2)NC(=O)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C24H28N6O3/c1-2-33-24(32)22-23(30(27-26-22)17-19-9-5-3-6-10-19)25-21(31)18-28-13-15-29(16-14-28)20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3,(H,25,31)/p+1