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

Systemtic Name: methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]thio]acetic acid methyl ester IUPAC Name: methyl 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-butyl-4-(4-nitrobenzyl)-1,2,4-triazol-3-yl]thio]acetic acid methyl ester Formula: C16H20N4O4S MolecularWeight: 364.4194

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H20N4O4S/c1-3-4-5-14-17-18-16(25-11-15(21)24-2)19(14)10-12-6-8-13(9-7-12)20(22)23/h6-9H,3-5,10-11H2,1-2H3