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

Systemtic Name: methyl 2-[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 2-[[2-[[5-(3-pyridyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 2-[[1-oxo-2-[[5-(3-pyridinyl)-4-(1-pyrrolyl)-1,2,4-triazol-3-yl]thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[(5-pyridin-3-yl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 2-[[2-[[5-(3-pyridyl)-4-pyrrol-1-yl-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoic acid methyl ester Formula: C21H18N6O3S MolecularWeight: 434.47102

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2N3C=CC=C3)C4=CN=CC=C4

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)CSC2=NN=C(N2N3C=CC=C3)C4=CN=CC=C4

InChI

InChI=1S/C21H18N6O3S/c1-30-20(29)16-8-2-3-9-17(16)23-18(28)14-31-21-25-24-19(15-7-6-10-22-13-15)27(21)26-11-4-5-12-26/h2-13H,14H2,1H3,(H,23,28)