butyl 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate

Systemtic Name: butyl 4-[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: butyl 4-[[2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)thio]ethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoic acid butyl ester Formula: C20H21N5O3S MolecularWeight: 411.47744

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NNC(=N2)C3=CC=NC=C3

Isomeric SMILES

CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NNC(=N2)C3=CC=NC=C3

InChI

InChI=1S/C20H21N5O3S/c1-2-3-12-28-19(27)15-4-6-16(7-5-15)22-17(26)13-29-20-23-18(24-25-20)14-8-10-21-11-9-14/h4-11H,2-3,12-13H2,1H3,(H,22,26)(H,23,24,25)