3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazole

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazole Openeye Name: 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazole CAS Name: 3-(1,3-benzodioxol-5-ylmethylthio)-5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazole IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazole Traditional Name: 3-(4-tert-butylphenyl)-4-methyl-5-(piperonylthio)-1,2,4-triazole Formula: C21H23N3O2S MolecularWeight: 381.49122

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C)SCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C)SCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H23N3O2S/c1-21(2,3)16-8-6-15(7-9-16)19-22-23-20(24(19)4)27-12-14-5-10-17-18(11-14)26-13-25-17/h5-11H,12-13H2,1-4H3