1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]benzotriazole

Systemtic Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]benzotriazole Openeye Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]benzotriazole CAS Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]benzotriazole IUPAC Name: 1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]benzotriazole Traditional Name: 1-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]benzotriazole Formula: C22H20N8O4 MolecularWeight: 460.4454

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=NC(=C4[N+](=O)[O-])N5C6=CC=CC=C6N=N5

Isomeric SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=NC(=C4[N+](=O)[O-])N5C6=CC=CC=C6N=N5

InChI

InChI=1S/C22H20N8O4/c31-30(32)20-21(23-13-24-22(20)29-17-4-2-1-3-16(17)25-26-29)28-9-7-27(8-10-28)12-15-5-6-18-19(11-15)34-14-33-18/h1-6,11,13H,7-10,12,14H2