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

Systemtic Name: 5-(4-ethylphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole Openeye Name: 5-(4-ethylphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole CAS Name: 5-(4-ethylphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1H-1,2,4-triazole IUPAC Name: 5-(4-ethylphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole Traditional Name: 5-(4-ethylphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylthio]-1H-1,2,4-triazole Formula: C19H18N4O4S MolecularWeight: 398.43562

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)C2=NC(=NN2)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

CCC1=CC=C(C=C1)C2=NC(=NN2)SCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C19H18N4O4S/c1-2-12-3-5-13(6-4-12)18-20-19(22-21-18)28-10-15-8-16(23(24)25)7-14-9-26-11-27-17(14)15/h3-8H,2,9-11H2,1H3,(H,20,21,22)