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

Systemtic Name: butyl 4-[[1-phenyl-5-(pyrimidin-2-ylsulfanylmethyl)-1,2,3-triazol-4-yl]carbonylamino]benzoate Openeye Name: butyl 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 butyl ester IUPAC Name: butyl 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 butyl ester Formula: C25H24N6O3S MolecularWeight: 488.56146

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H24N6O3S/c1-2-3-16-34-24(33)18-10-12-19(13-11-18)28-23(32)22-21(17-35-25-26-14-7-15-27-25)31(30-29-22)20-8-5-4-6-9-20/h4-15H,2-3,16-17H2,1H3,(H,28,32)