N-[3-(4-methylphenyl)sulfanyl-5-nitro-phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

Systemtic Name: N-[3-(4-methylphenyl)sulfanyl-5-nitro-phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide Openeye Name: N-[3-nitro-5-(p-tolylsulfanyl)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide CAS Name: N-[3-[(4-methylphenyl)thio]-5-nitrophenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-3-pyrazolecarboxamide IUPAC Name: N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide Traditional Name: N-[3-nitro-5-(p-tolylthio)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide Formula: C20H16N8O5S MolecularWeight: 480.45664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)C3=NN(C=C3)CN4C=NC(=N4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)SC2=CC(=CC(=C2)[N+](=O)[O-])NC(=O)C3=NN(C=C3)CN4C=NC(=N4)[N+](=O)[O-]

InChI

InChI=1S/C20H16N8O5S/c1-13-2-4-16(5-3-13)34-17-9-14(8-15(10-17)27(30)31)22-19(29)18-6-7-25(23-18)12-26-11-21-20(24-26)28(32)33/h2-11H,12H2,1H3,(H,22,29)