5-[(2-bromophenyl)methylsulfanylmethyl]-4-(3,4-dimethoxyphenyl)-1,2,4-triazole-3-thiolate

Systemtic Name: 5-[(2-bromophenyl)methylsulfanylmethyl]-4-(3,4-dimethoxyphenyl)-1,2,4-triazole-3-thiolate Openeye Name: 5-[(2-bromophenyl)methylsulfanylmethyl]-4-(3,4-dimethoxyphenyl)-1,2,4-triazole-3-thiolate CAS Name: 5-[[(2-bromophenyl)methylthio]methyl]-4-(3,4-dimethoxyphenyl)-1,2,4-triazole-3-thiolate IUPAC Name: 5-[(2-bromophenyl)methylsulfanylmethyl]-4-(3,4-dimethoxyphenyl)-1,2,4-triazole-3-thiolate Traditional Name: 5-[[(2-bromobenzyl)thio]methyl]-4-(3,4-dimethoxyphenyl)-1,2,4-triazole-3-thiolate Formula: C18H17BrN3O2S2- MolecularWeight: 451.38048

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)N2C(=NN=C2[S-])CSCC3=CC=CC=C3Br)OC

Isomeric SMILES

COC1=C(C=C(C=C1)N2C(=NN=C2[S-])CSCC3=CC=CC=C3Br)OC

InChI

InChI=1S/C18H18BrN3O2S2/c1-23-15-8-7-13(9-16(15)24-2)22-17(20-21-18(22)25)11-26-10-12-5-3-4-6-14(12)19/h3-9H,10-11H2,1-2H3,(H,21,25)/p-1