methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-ethanoate

Systemtic Name: methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-ethanoate Openeye Name: methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-acetate CAS Name: 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]thio]-2-phenylacetic acid methyl ester IUPAC Name: methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetate Traditional Name: 2-[[5-butyl-4-(4-nitrobenzyl)-1,2,4-triazol-3-yl]thio]-2-phenyl-acetic acid methyl ester Formula: C22H24N4O4S MolecularWeight: 440.51536

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SC(C3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SC(C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C22H24N4O4S/c1-3-4-10-19-23-24-22(25(19)15-16-11-13-18(14-12-16)26(28)29)31-20(21(27)30-2)17-8-6-5-7-9-17/h5-9,11-14,20H,3-4,10,15H2,1-2H3