1-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

Systemtic Name: 1-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one Openeye Name: 1-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one CAS Name: 1-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]thio]-2-propanone IUPAC Name: 1-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one Traditional Name: 1-[[5-(1,3-benzodioxol-5-yl)-4-methyl-1,2,4-triazol-3-yl]thio]acetone Formula: C13H13N3O3S MolecularWeight: 291.32562

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CSC1=NN=C(N1C)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(=O)CSC1=NN=C(N1C)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C13H13N3O3S/c1-8(17)6-20-13-15-14-12(16(13)2)9-3-4-10-11(5-9)19-7-18-10/h3-5H,6-7H2,1-2H3