5-(dimethylaminomethyl)-1-[4-nitro-2-(phenylcarbonyl)phenyl]-1,2,4-triazole-3-carboxylic acid

Systemtic Name: 5-(dimethylaminomethyl)-1-[4-nitro-2-(phenylcarbonyl)phenyl]-1,2,4-triazole-3-carboxylic acid Openeye Name: 1-(2-benzoyl-4-nitro-phenyl)-5-(dimethylaminomethyl)-1,2,4-triazole-3-carboxylic acid CAS Name: 1-(2-benzoyl-4-nitrophenyl)-5-(dimethylaminomethyl)-1,2,4-triazole-3-carboxylic acid IUPAC Name: 1-(2-benzoyl-4-nitrophenyl)-5-(dimethylaminomethyl)-1,2,4-triazole-3-carboxylic acid Traditional Name: 1-(2-benzoyl-4-nitro-phenyl)-5-(dimethylaminomethyl)-1,2,4-triazole-3-carboxylic acid Formula: C19H17N5O5 MolecularWeight: 395.36878

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CC1=NC(=NN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3)C(=O)O

Isomeric SMILES

CN(C)CC1=NC(=NN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C19H17N5O5/c1-22(2)11-16-20-18(19(26)27)21-23(16)15-9-8-13(24(28)29)10-14(15)17(25)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,26,27)