3-[(3-bromanyl-4-methoxy-phenyl)methylsulfanyl]-5-(4-butoxyphenyl)-1H-1,2,4-triazole

Systemtic Name: 3-[(3-bromanyl-4-methoxy-phenyl)methylsulfanyl]-5-(4-butoxyphenyl)-1H-1,2,4-triazole Openeye Name: 3-[(3-bromo-4-methoxy-phenyl)methylsulfanyl]-5-(4-butoxyphenyl)-1H-1,2,4-triazole CAS Name: 3-[(3-bromo-4-methoxyphenyl)methylthio]-5-(4-butoxyphenyl)-1H-1,2,4-triazole IUPAC Name: 3-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-(4-butoxyphenyl)-1H-1,2,4-triazole Traditional Name: 3-[(3-bromo-4-methoxy-benzyl)thio]-5-(4-butoxyphenyl)-1H-1,2,4-triazole Formula: C20H22BrN3O2S MolecularWeight: 448.37658

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC(=C(C=C3)OC)Br

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C2=NC(=NN2)SCC3=CC(=C(C=C3)OC)Br

InChI

InChI=1S/C20H22BrN3O2S/c1-3-4-11-26-16-8-6-15(7-9-16)19-22-20(24-23-19)27-13-14-5-10-18(25-2)17(21)12-14/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,23,24)