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

Systemtic Name: 3-[(6-bromanyl-1,3-benzodioxol-5-yl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole Openeye Name: 3-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole CAS Name: 3-[(6-bromo-1,3-benzodioxol-5-yl)methylthio]-5-phenyl-1H-1,2,4-triazole IUPAC Name: 3-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-5-phenyl-1H-1,2,4-triazole Traditional Name: 3-[(6-bromo-1,3-benzodioxol-5-yl)methylthio]-5-phenyl-1H-1,2,4-triazole Formula: C16H12BrN3O2S MolecularWeight: 390.25438

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C(=C2)CSC3=NNC(=N3)C4=CC=CC=C4)Br

Isomeric SMILES

C1OC2=C(O1)C=C(C(=C2)CSC3=NNC(=N3)C4=CC=CC=C4)Br

InChI

InChI=1S/C16H12BrN3O2S/c17-12-7-14-13(21-9-22-14)6-11(12)8-23-16-18-15(19-20-16)10-4-2-1-3-5-10/h1-7H,8-9H2,(H,18,19,20)