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

Systemtic Name: 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazole Openeye Name: 4-allyl-3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-tert-butylphenyl)-1,2,4-triazole CAS Name: 3-(1,3-benzodioxol-5-ylmethylthio)-5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazole IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazole Traditional Name: 4-allyl-3-(4-tert-butylphenyl)-5-(piperonylthio)-1,2,4-triazole Formula: C23H25N3O2S MolecularWeight: 407.5285

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C23H25N3O2S/c1-5-12-26-21(17-7-9-18(10-8-17)23(2,3)4)24-25-22(26)29-14-16-6-11-19-20(13-16)28-15-27-19/h5-11,13H,1,12,14-15H2,2-4H3