ethyl 2-[[5-(5-bromanyl-2-pentoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: ethyl 2-[[5-(5-bromanyl-2-pentoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: ethyl 2-[[5-(5-bromo-2-pentoxy-phenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[5-(5-bromo-2-pentoxyphenyl)-1H-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester IUPAC Name: ethyl 2-[[5-(5-bromo-2-pentoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-(2-amoxy-5-bromo-phenyl)-1H-1,2,4-triazol-3-yl]thio]acetic acid ethyl ester Formula: C17H22BrN3O3S MolecularWeight: 428.34388

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCOC1=C(C=C(C=C1)Br)C2=NC(=NN2)SCC(=O)OCC

Isomeric SMILES

CCCCCOC1=C(C=C(C=C1)Br)C2=NC(=NN2)SCC(=O)OCC

InChI

InChI=1S/C17H22BrN3O3S/c1-3-5-6-9-24-14-8-7-12(18)10-13(14)16-19-17(21-20-16)25-11-15(22)23-4-2/h7-8,10H,3-6,9,11H2,1-2H3,(H,19,20,21)