2-[4-(furan-2-ylmethylamino)-1,2,4-triazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide

Systemtic Name: 2-[4-(furan-2-ylmethylamino)-1,2,4-triazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide Openeye Name: 2-[4-(2-furylmethylamino)-1,2,4-triazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide CAS Name: 2-[4-(2-furanylmethylamino)-1,2,4-triazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide IUPAC Name: 2-[4-(furan-2-ylmethylamino)-1,2,4-triazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide Traditional Name: 2-[4-(2-furfurylamino)-1,2,4-triazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide Formula: C21H19BrN4O2 MolecularWeight: 439.30516

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C[N+]3=CN(C=N3)NCC4=CC=CO4.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C[N+]3=CN(C=N3)NCC4=CC=CO4.[Br-]

InChI

InChI=1S/C21H19N4O2.BrH/c26-21(19-10-8-18(9-11-19)17-5-2-1-3-6-17)14-24-16-25(15-23-24)22-13-20-7-4-12-27-20;/h1-12,15-16,22H,13-14H2;1H/q+1;/p-1