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

Systemtic Name: ethyl 4-[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-[[5-(3-pyridyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[[5-(3-pyridinyl)-4-(1-pyrrolyl)-1,2,4-triazol-3-yl]thio]ethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[[5-(3-pyridyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoic acid ethyl ester Formula: C22H20N6O3S MolecularWeight: 448.4976

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N3C=CC=C3)C4=CN=CC=C4

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N3C=CC=C3)C4=CN=CC=C4

InChI

InChI=1S/C22H20N6O3S/c1-2-31-21(30)16-7-9-18(10-8-16)24-19(29)15-32-22-26-25-20(17-6-5-11-23-14-17)28(22)27-12-3-4-13-27/h3-14H,2,15H2,1H3,(H,24,29)