3-[(6-bromanyl-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitro-imidazol-1-yl)methyl]-1,2,4-triazole

Systemtic Name: 3-[(6-bromanyl-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitro-imidazol-1-yl)methyl]-1,2,4-triazole Openeye Name: 3-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitro-imidazol-1-yl)methyl]-1,2,4-triazole CAS Name: 3-[(6-bromo-1,3-benzodioxol-5-yl)methylthio]-4-methyl-5-[(2-methyl-5-nitro-1-imidazolyl)methyl]-1,2,4-triazole IUPAC Name: 3-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-4-methyl-5-[(2-methyl-5-nitroimidazol-1-yl)methyl]-1,2,4-triazole Traditional Name: 3-[(6-bromo-1,3-benzodioxol-5-yl)methylthio]-4-methyl-5-[(2-methyl-5-nitro-imidazol-1-yl)methyl]-1,2,4-triazole Formula: C16H15BrN6O4S MolecularWeight: 467.2971

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=C(N1CC2=NN=C(N2C)SCC3=CC4=C(C=C3Br)OCO4)[N+](=O)[O-]

Isomeric SMILES

CC1=NC=C(N1CC2=NN=C(N2C)SCC3=CC4=C(C=C3Br)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C16H15BrN6O4S/c1-9-18-5-15(23(24)25)22(9)6-14-19-20-16(21(14)2)28-7-10-3-12-13(4-11(10)17)27-8-26-12/h3-5H,6-8H2,1-2H3