2-[[6-[(2-nitrophenyl)methyl]-5-oxidanidyl-1,2,4-triazin-3-yl]sulfanylmethyl]benzoate

Systemtic Name: 2-[[6-[(2-nitrophenyl)methyl]-5-oxidanidyl-1,2,4-triazin-3-yl]sulfanylmethyl]benzoate Openeye Name: 2-[[6-[(2-nitrophenyl)methyl]-5-oxido-1,2,4-triazin-3-yl]sulfanylmethyl]benzoate CAS Name: 2-[[[6-[(2-nitrophenyl)methyl]-5-oxido-1,2,4-triazin-3-yl]thio]methyl]benzoate IUPAC Name: 2-[[6-[(2-nitrophenyl)methyl]-5-oxido-1,2,4-triazin-3-yl]sulfanylmethyl]benzoate Traditional Name: 2-[[[6-(2-nitrobenzyl)-5-oxido-1,2,4-triazin-3-yl]thio]methyl]benzoate Formula: C18H12N4O5S-2 MolecularWeight: 396.37668

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CC2=C(N=C(N=N2)SCC3=CC=CC=C3C(=O)[O-])[O-])[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C(=C1)CC2=C(N=C(N=N2)SCC3=CC=CC=C3C(=O)[O-])[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H14N4O5S/c23-16-14(9-11-5-2-4-8-15(11)22(26)27)20-21-18(19-16)28-10-12-6-1-3-7-13(12)17(24)25/h1-8H,9-10H2,(H,24,25)(H,19,21,23)/p-2