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

Systemtic Name: 5-(4-methylphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole Openeye Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(p-tolyl)-1H-1,2,4-triazole CAS Name: 5-(4-methylphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1H-1,2,4-triazole IUPAC Name: 5-(4-methylphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole Traditional Name: 3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-5-(p-tolyl)-1H-1,2,4-triazole Formula: C18H16N4O4S MolecularWeight: 384.40904

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC(=NN2)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC(=NN2)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C18H16N4O4S/c1-11-2-4-12(5-3-11)17-19-18(21-20-17)27-9-14-7-15(22(23)24)6-13-8-25-10-26-16(13)14/h2-7H,8-10H2,1H3,(H,19,20,21)