2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone

Systemtic Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone Openeye Name: 2-[[4-allyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone CAS Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-1-(3,4-dimethoxyphenyl)ethanone IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone Traditional Name: 2-[[4-allyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]thio]-1-(3,4-dimethoxyphenyl)ethanone Formula: C22H21N3O5S MolecularWeight: 439.48424

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)CSC2=NN=C(N2CC=C)C3=CC4=C(C=C3)OCO4)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)CSC2=NN=C(N2CC=C)C3=CC4=C(C=C3)OCO4)OC

InChI

InChI=1S/C22H21N3O5S/c1-4-9-25-21(15-6-8-18-20(11-15)30-13-29-18)23-24-22(25)31-12-16(26)14-5-7-17(27-2)19(10-14)28-3/h4-8,10-11H,1,9,12-13H2,2-3H3