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

Systemtic Name: 4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one Openeye Name: 4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one CAS Name: 4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]-2-butanone IUPAC Name: 4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]butan-2-one Traditional Name: 4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]butan-2-one Formula: C19H17N3O3S MolecularWeight: 367.42158

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCSC1=NN=C(N1C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(=O)CCSC1=NN=C(N1C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C19H17N3O3S/c1-13(23)9-10-26-19-21-20-18(22(19)15-5-3-2-4-6-15)14-7-8-16-17(11-14)25-12-24-16/h2-8,11H,9-10,12H2,1H3