1-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile

Systemtic Name: 1-[2-oxidanylidene-2-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile Openeye Name: 1-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxo-ethyl]-1,2,4-triazole-3-carbonitrile CAS Name: 1-[2-oxo-2-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethyl]-1,2,4-triazole-3-carbonitrile IUPAC Name: 1-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,4-triazole-3-carbonitrile Traditional Name: 1-[2-(4-benzylpiperazin-4-ium-1-yl)-2-keto-ethyl]-1,2,4-triazole-3-carbonitrile Formula: C16H19N6O+ MolecularWeight: 311.36166

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CN3C=NC(=N3)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2)C(=O)CN3C=NC(=N3)C#N

InChI

InChI=1S/C16H18N6O/c17-10-15-18-13-22(19-15)12-16(23)21-8-6-20(7-9-21)11-14-4-2-1-3-5-14/h1-5,13H,6-9,11-12H2/p+1