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

Systemtic Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethyl-butan-2-one Openeye Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethyl-butan-2-one CAS Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]thio]-3,3-dimethyl-2-butanone IUPAC Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one Traditional Name: 3,3-dimethyl-1-[(5-phenyl-4-piperonyl-1,2,4-triazol-3-yl)thio]butan-2-one Formula: C22H23N3O3S MolecularWeight: 409.50132

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)CSC1=NN=C(N1CC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4

Isomeric SMILES

CC(C)(C)C(=O)CSC1=NN=C(N1CC2=CC3=C(C=C2)OCO3)C4=CC=CC=C4

InChI

InChI=1S/C22H23N3O3S/c1-22(2,3)19(26)13-29-21-24-23-20(16-7-5-4-6-8-16)25(21)12-15-9-10-17-18(11-15)28-14-27-17/h4-11H,12-14H2,1-3H3