4-[[4-(2H-benzotriazol-5-ylcarbonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-(2H-benzotriazol-5-ylcarbonyl)piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-(2H-benzotriazole-5-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[2H-benzotriazol-5-yl(oxo)methyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-(2H-benzotriazole-5-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-(2H-benzotriazole-5-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C19H19N6O+ MolecularWeight: 347.39376

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC4=NNN=C4C=C3

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C3=CC4=NNN=C4C=C3

InChI

InChI=1S/C19H18N6O/c20-12-14-1-3-15(4-2-14)13-24-7-9-25(10-8-24)19(26)16-5-6-17-18(11-16)22-23-21-17/h1-6,11H,7-10,13H2,(H,21,22,23)/p+1