tert-butyl 2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: tert-butyl 2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: tert-butyl 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[4-(phenylmethyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetate Traditional Name: 2-[[4-benzyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetic acid tert-butyl ester Formula: C20H22N4O2S MolecularWeight: 382.47928

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)C3=CN=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)CSC1=NN=C(N1CC2=CC=CC=C2)C3=CN=CC=C3

InChI

InChI=1S/C20H22N4O2S/c1-20(2,3)26-17(25)14-27-19-23-22-18(16-10-7-11-21-12-16)24(19)13-15-8-5-4-6-9-15/h4-12H,13-14H2,1-3H3