3-[(6-bromanyl-1,3-benzodioxol-5-yl)methylsulfanyl]-5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazole

Systemtic Name: 3-[(6-bromanyl-1,3-benzodioxol-5-yl)methylsulfanyl]-5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazole Openeye Name: 4-benzyl-3-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazole CAS Name: 3-[(6-bromo-1,3-benzodioxol-5-yl)methylthio]-5-cyclopropyl-4-(phenylmethyl)-1,2,4-triazole IUPAC Name: 4-benzyl-3-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-5-cyclopropyl-1,2,4-triazole Traditional Name: 4-benzyl-3-[(6-bromo-1,3-benzodioxol-5-yl)methylthio]-5-cyclopropyl-1,2,4-triazole Formula: C20H18BrN3O2S MolecularWeight: 444.34482

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C2=NN=C(N2CC3=CC=CC=C3)SCC4=CC5=C(C=C4Br)OCO5

Isomeric SMILES

C1CC1C2=NN=C(N2CC3=CC=CC=C3)SCC4=CC5=C(C=C4Br)OCO5

InChI

InChI=1S/C20H18BrN3O2S/c21-16-9-18-17(25-12-26-18)8-15(16)11-27-20-23-22-19(14-6-7-14)24(20)10-13-4-2-1-3-5-13/h1-5,8-9,14H,6-7,10-12H2