3-(2-azanylethylsulfanyl)-6-[(2-nitrophenyl)methyl]-2H-1,2,4-triazin-5-one

Systemtic Name: 3-(2-azanylethylsulfanyl)-6-[(2-nitrophenyl)methyl]-2H-1,2,4-triazin-5-one Openeye Name: 3-(2-aminoethylsulfanyl)-6-[(2-nitrophenyl)methyl]-2H-1,2,4-triazin-5-one CAS Name: 3-(2-aminoethylthio)-6-[(2-nitrophenyl)methyl]-2H-1,2,4-triazin-5-one IUPAC Name: 3-(2-aminoethylsulfanyl)-6-[(2-nitrophenyl)methyl]-2H-1,2,4-triazin-5-one Traditional Name: 3-(2-aminoethylthio)-6-(2-nitrobenzyl)-2H-1,2,4-triazin-5-one Formula: C12H13N5O3S MolecularWeight: 307.32832

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CC2=NNC(=NC2=O)SCCN)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C(=C1)CC2=NNC(=NC2=O)SCCN)[N+](=O)[O-]

InChI

InChI=1S/C12H13N5O3S/c13-5-6-21-12-14-11(18)9(15-16-12)7-8-3-1-2-4-10(8)17(19)20/h1-4H,5-7,13H2,(H,14,16,18)