2-butan-2-yl-4-(4-hydroxyphenyl)-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-4-ium-3-one

Systemtic Name: 2-butan-2-yl-4-(4-hydroxyphenyl)-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-4-ium-3-one Openeye Name: 4-(4-hydroxyphenyl)-4-(4-piperazin-1-ylphenyl)-2-sec-butyl-1,2,4-triazol-4-ium-3-one CAS Name: 2-butan-2-yl-4-(4-hydroxyphenyl)-4-[4-(1-piperazinyl)phenyl]-1,2,4-triazol-4-ium-3-one IUPAC Name: 2-butan-2-yl-4-(4-hydroxyphenyl)-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-4-ium-3-one Traditional Name: 4-(4-hydroxyphenyl)-4-(4-piperazinophenyl)-2-sec-butyl-1,2,4-triazol-4-ium-3-one Formula: C22H28N5O2+ MolecularWeight: 394.49002

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N1C(=O)[N+](C=N1)(C2=CC=C(C=C2)N3CCNCC3)C4=CC=C(C=C4)O

Isomeric SMILES

CCC(C)N1C(=O)[N+](C=N1)(C2=CC=C(C=C2)N3CCNCC3)C4=CC=C(C=C4)O

InChI

InChI=1S/C22H27N5O2/c1-3-17(2)26-22(29)27(16-24-26,20-8-10-21(28)11-9-20)19-6-4-18(5-7-19)25-14-12-23-13-15-25/h4-11,16-17,23H,3,12-15H2,1-2H3/p+1