methyl 4-[[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,3-triazol-4-yl]carbonylamino]benzoate

Systemtic Name: methyl 4-[[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,3-triazol-4-yl]carbonylamino]benzoate Openeye Name: methyl 4-[[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carbonyl]amino]benzoate CAS Name: 4-[[oxo-[1-phenyl-5-[(2-pyrimidinylthio)methyl]-4-triazolyl]methyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)triazole-4-carbonyl]amino]benzoate Traditional Name: 4-[[1-phenyl-5-[(2-pyrimidylthio)methyl]triazole-4-carbonyl]amino]benzoic acid methyl ester Formula: C22H18N6O3S MolecularWeight: 446.48172

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N(N=N2)C3=CC=CC=C3)CSC4=NC=CC=N4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N(N=N2)C3=CC=CC=C3)CSC4=NC=CC=N4

InChI

InChI=1S/C22H18N6O3S/c1-31-21(30)15-8-10-16(11-9-15)25-20(29)19-18(14-32-22-23-12-5-13-24-22)28(27-26-19)17-6-3-2-4-7-17/h2-13H,14H2,1H3,(H,25,29)