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

Systemtic Name: 1-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethyl-butan-2-one Openeye Name: 1-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethyl-butan-2-one CAS Name: 1-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]-3,3-dimethyl-2-butanone IUPAC Name: 1-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one Traditional Name: 1-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]-3,3-dimethyl-butan-2-one Formula: C21H21N3O3S MolecularWeight: 395.47474

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC(C)(C)C(=O)CSC1=NN=C(N1C2=CC=CC=C2)C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H21N3O3S/c1-21(2,3)18(25)12-28-20-23-22-19(24(20)15-7-5-4-6-8-15)14-9-10-16-17(11-14)27-13-26-16/h4-11H,12-13H2,1-3H3