3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-phenyl-5-propan-2-yl-1,2,4-triazole

Systemtic Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-phenyl-5-propan-2-yl-1,2,4-triazole Openeye Name: 5-isopropyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-phenyl-1,2,4-triazole CAS Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1-phenyl-5-propan-2-yl-1,2,4-triazole IUPAC Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-phenyl-5-propan-2-yl-1,2,4-triazole Traditional Name: 5-isopropyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1-phenyl-1,2,4-triazole Formula: C20H20N4O4S MolecularWeight: 412.4622

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NC(=NN1C2=CC=CC=C2)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CC(C)C1=NC(=NN1C2=CC=CC=C2)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C20H20N4O4S/c1-13(2)19-21-20(22-23(19)16-6-4-3-5-7-16)29-11-15-9-17(24(25)26)8-14-10-27-12-28-18(14)15/h3-9,13H,10-12H2,1-2H3