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

Systemtic Name: butyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: butyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]thio]acetic acid butyl ester IUPAC Name: butyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[(5-phenyl-4-piperonyl-1,2,4-triazol-3-yl)thio]acetic acid butyl ester Formula: C22H23N3O4S MolecularWeight: 425.50072

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N3O4S/c1-2-3-11-27-20(26)14-30-22-24-23-21(17-7-5-4-6-8-17)25(22)13-16-9-10-18-19(12-16)29-15-28-18/h4-10,12H,2-3,11,13-15H2,1H3