2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethanone

Systemtic Name: 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-(phenylmethyl)piperazin-4-ium-1-yl]ethanone Openeye Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone CAS Name: 2-(3-nitro-1,2,4-triazol-1-yl)-1-[4-(phenylmethyl)-1-piperazin-4-iumyl]ethanone IUPAC Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone Traditional Name: 1-(4-benzylpiperazin-4-ium-1-yl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone Formula: C15H19N6O3+ MolecularWeight: 331.34976

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H18N6O3/c22-14(11-20-12-16-15(17-20)21(23)24)19-8-6-18(7-9-19)10-13-4-2-1-3-5-13/h1-5,12H,6-11H2/p+1