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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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