1-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]benzotriazole

Systemtic Name: 1-[5-nitro-6-[4-(phenylmethyl)piperazin-1-yl]pyrimidin-4-yl]benzotriazole Openeye Name: 1-[6-(4-benzylpiperazin-1-yl)-5-nitro-pyrimidin-4-yl]benzotriazole CAS Name: 1-[5-nitro-6-[4-(phenylmethyl)-1-piperazinyl]-4-pyrimidinyl]benzotriazole IUPAC Name: 1-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]benzotriazole Traditional Name: 1-[6-(4-benzylpiperazino)-5-nitro-pyrimidin-4-yl]benzotriazole Formula: C21H20N8O2 MolecularWeight: 416.4359

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=CC=C2)C3=NC=NC(=C3[N+](=O)[O-])N4C5=CC=CC=C5N=N4

Isomeric SMILES

C1CN(CCN1CC2=CC=CC=C2)C3=NC=NC(=C3[N+](=O)[O-])N4C5=CC=CC=C5N=N4

InChI

InChI=1S/C21H20N8O2/c30-29(31)19-20(27-12-10-26(11-13-27)14-16-6-2-1-3-7-16)22-15-23-21(19)28-18-9-5-4-8-17(18)24-25-28/h1-9,15H,10-14H2