4-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

Systemtic Name: 4-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one Openeye Name: 4-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one CAS Name: 4-butyl-3-[(4-nitrophenyl)methylthio]-1H-1,2,4-triazol-5-one IUPAC Name: 4-butyl-3-[(4-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one Traditional Name: 4-butyl-3-[(4-nitrobenzyl)thio]-1H-1,2,4-triazol-5-one Formula: C13H16N4O3S MolecularWeight: 308.35614

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=O)NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CCCCN1C(=O)NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H16N4O3S/c1-2-3-8-16-12(18)14-15-13(16)21-9-10-4-6-11(7-5-10)17(19)20/h4-7H,2-3,8-9H2,1H3,(H,14,18)