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

Systemtic Name: 4-butyl-3-[(2-methyl-3-nitro-phenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one Openeye Name: 4-butyl-3-[(2-methyl-3-nitro-phenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one CAS Name: 4-butyl-3-[(2-methyl-3-nitrophenyl)methylthio]-1H-1,2,4-triazol-5-one IUPAC Name: 4-butyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one Traditional Name: 4-butyl-3-[(2-methyl-3-nitro-benzyl)thio]-1H-1,2,4-triazol-5-one Formula: C14H18N4O3S MolecularWeight: 322.38272

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C14H18N4O3S/c1-3-4-8-17-13(19)15-16-14(17)22-9-11-6-5-7-12(10(11)2)18(20)21/h5-7H,3-4,8-9H2,1-2H3,(H,15,19)