4-(4-methoxyphenyl)-2-(2-oxidanylidenepropyl)-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-4-ium-3-one

Systemtic Name: 4-(4-methoxyphenyl)-2-(2-oxidanylidenepropyl)-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-4-ium-3-one Openeye Name: 2-acetonyl-4-(4-methoxyphenyl)-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-4-ium-3-one CAS Name: 4-(4-methoxyphenyl)-2-(2-oxopropyl)-4-[4-(1-piperazinyl)phenyl]-1,2,4-triazol-4-ium-3-one IUPAC Name: 4-(4-methoxyphenyl)-2-(2-oxopropyl)-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-4-ium-3-one Traditional Name: 2-acetonyl-4-(4-methoxyphenyl)-4-(4-piperazinophenyl)-1,2,4-triazol-4-ium-3-one Formula: C22H26N5O3+ MolecularWeight: 408.47354

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CN1C(=O)[N+](C=N1)(C2=CC=C(C=C2)N3CCNCC3)C4=CC=C(C=C4)OC

Isomeric SMILES

CC(=O)CN1C(=O)[N+](C=N1)(C2=CC=C(C=C2)N3CCNCC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C22H26N5O3/c1-17(28)15-26-22(29)27(16-24-26,20-7-9-21(30-2)10-8-20)19-5-3-18(4-6-19)25-13-11-23-12-14-25/h3-10,16,23H,11-15H2,1-2H3/q+1