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

Systemtic Name: tert-butyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: tert-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 tert-butyl ester IUPAC Name: tert-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 tert-butyl ester Formula: C22H23N3O4S MolecularWeight: 425.50072

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H23N3O4S/c1-22(2,3)29-19(26)13-30-21-24-23-20(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