3-[(4-bromanyl-2,5-dimethoxy-phenyl)methylsulfanyl]-5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazole

Systemtic Name: 3-[(4-bromanyl-2,5-dimethoxy-phenyl)methylsulfanyl]-5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazole Openeye Name: 4-benzyl-3-[(4-bromo-2,5-dimethoxy-phenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazole CAS Name: 3-[(4-bromo-2,5-dimethoxyphenyl)methylthio]-5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazole IUPAC Name: 4-benzyl-3-[(4-bromo-2,5-dimethoxyphenyl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazole Traditional Name: 4-benzyl-3-[(4-bromo-2,5-dimethoxy-benzyl)thio]-5-cyclopropyl-1,2,4-triazole Formula: C21H22BrN3O2S MolecularWeight: 460.38728

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1CSC2=NN=C(N2CC3=CC=CC=C3)C4CC4)OC)Br

Isomeric SMILES

COC1=CC(=C(C=C1CSC2=NN=C(N2CC3=CC=CC=C3)C4CC4)OC)Br

InChI

InChI=1S/C21H22BrN3O2S/c1-26-18-11-17(22)19(27-2)10-16(18)13-28-21-24-23-20(15-8-9-15)25(21)12-14-6-4-3-5-7-14/h3-7,10-11,15H,8-9,12-13H2,1-2H3