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

Systemtic Name: tert-butyl 2-[[4-(3-chloranyl-2-methyl-phenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: tert-butyl 2-[[4-(3-chloro-2-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]acetic acid tert-butyl ester IUPAC Name: tert-butyl 2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-(3-chloro-2-methyl-phenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]acetic acid tert-butyl ester Formula: C20H21ClN4O2S MolecularWeight: 416.92434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)N2C(=NN=C2SCC(=O)OC(C)(C)C)C3=CC=NC=C3

Isomeric SMILES

CC1=C(C=CC=C1Cl)N2C(=NN=C2SCC(=O)OC(C)(C)C)C3=CC=NC=C3

InChI

InChI=1S/C20H21ClN4O2S/c1-13-15(21)6-5-7-16(13)25-18(14-8-10-22-11-9-14)23-24-19(25)28-12-17(26)27-20(2,3)4/h5-11H,12H2,1-4H3