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

Systemtic Name: 4-(4-hydroxyphenyl)-2-(3-methylbutyl)-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-4-ium-3-one Openeye Name: 4-(4-hydroxyphenyl)-2-isopentyl-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-4-ium-3-one CAS Name: 4-(4-hydroxyphenyl)-2-(3-methylbutyl)-4-[4-(1-piperazinyl)phenyl]-1,2,4-triazol-4-ium-3-one IUPAC Name: 4-(4-hydroxyphenyl)-2-(3-methylbutyl)-4-(4-piperazin-1-ylphenyl)-1,2,4-triazol-4-ium-3-one Traditional Name: 4-(4-hydroxyphenyl)-2-isoamyl-4-(4-piperazinophenyl)-1,2,4-triazol-4-ium-3-one Formula: C23H30N5O2+ MolecularWeight: 408.5166

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C(=O)[N+](C=N1)(C2=CC=C(C=C2)N3CCNCC3)C4=CC=C(C=C4)O

Isomeric SMILES

CC(C)CCN1C(=O)[N+](C=N1)(C2=CC=C(C=C2)N3CCNCC3)C4=CC=C(C=C4)O

InChI

InChI=1S/C23H29N5O2/c1-18(2)11-14-27-23(30)28(17-25-27,21-7-9-22(29)10-8-21)20-5-3-19(4-6-20)26-15-12-24-13-16-26/h3-10,17-18,24H,11-16H2,1-2H3/p+1