2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-ethanamide

Systemtic Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-ethanamide Openeye Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butyl-acetamide CAS Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]-N-tert-butylacetamide IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide Traditional Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]thio]-N-tert-butyl-acetamide Formula: C21H22N4O3S MolecularWeight: 410.48938

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O3S/c1-21(2,3)22-18(26)12-29-20-24-23-19(25(20)15-7-5-4-6-8-15)14-9-10-16-17(11-14)28-13-27-16/h4-11H,12-13H2,1-3H3,(H,22,26)