5-nitro-4-(3-oxidanylidene-1-triphenylphosphaniumyl-butan-2-yl)-1,2,4-triazol-3-olate

Systemtic Name: 5-nitro-4-(3-oxidanylidene-1-triphenylphosphaniumyl-butan-2-yl)-1,2,4-triazol-3-olate Openeye Name: 5-nitro-4-[2-oxo-1-(triphenylphosphaniumylmethyl)propyl]-1,2,4-triazol-3-olate CAS Name: 5-nitro-4-(3-oxo-1-triphenylphosphiniumylbutan-2-yl)-1,2,4-triazol-3-olate IUPAC Name: 5-nitro-4-(3-oxo-1-triphenylphosphaniumylbutan-2-yl)-1,2,4-triazol-3-olate Traditional Name: 4-[2-keto-1-(triphenylphosphiniumylmethyl)propyl]-5-nitro-1,2,4-triazol-3-olate Formula: C24H21N4O4P MolecularWeight: 460.421701

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N4C(=NN=C4[O-])[N+](=O)[O-]

Isomeric SMILES

CC(=O)C(C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)N4C(=NN=C4[O-])[N+](=O)[O-]

InChI

InChI=1S/C24H21N4O4P/c1-18(29)22(27-23(28(31)32)25-26-24(27)30)17-33(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3