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

Systemtic Name: 3-[(2-methyl-3-nitro-phenyl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one Openeye Name: 3-[(2-methyl-3-nitro-phenyl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one CAS Name: 3-[(2-methyl-3-nitrophenyl)methylthio]-4-phenethyl-1H-1,2,4-triazol-5-one IUPAC Name: 3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-phenethyl-1H-1,2,4-triazol-5-one Traditional Name: 3-[(2-methyl-3-nitro-benzyl)thio]-4-phenethyl-1H-1,2,4-triazol-5-one Formula: C18H18N4O3S MolecularWeight: 370.42552

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])CSC2=NNC(=O)N2CCC3=CC=CC=C3

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])CSC2=NNC(=O)N2CCC3=CC=CC=C3

InChI

InChI=1S/C18H18N4O3S/c1-13-15(8-5-9-16(13)22(24)25)12-26-18-20-19-17(23)21(18)11-10-14-6-3-2-4-7-14/h2-9H,10-12H2,1H3,(H,19,23)