4-[[4-[(1,5-diphenyl-1,2,4-triazol-3-yl)carbonyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[(1,5-diphenyl-1,2,4-triazol-3-yl)carbonyl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[(1,5-diphenyl-1,2,4-triazol-3-yl)-oxomethyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(1,5-diphenyl-1,2,4-triazole-3-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C27H25N6O+ MolecularWeight: 449.527

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=NN(C(=N3)C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=NN(C(=N3)C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C27H24N6O/c28-19-21-11-13-22(14-12-21)20-31-15-17-32(18-16-31)27(34)25-29-26(23-7-3-1-4-8-23)33(30-25)24-9-5-2-6-10-24/h1-14H,15-18,20H2/p+1