3-[6-nitro-4-(phenylmethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzoic acid

Systemtic Name: 3-[6-nitro-4-(phenylmethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzoic acid Openeye Name: 3-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzoic acid CAS Name: 3-[6-nitro-4-(phenylmethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzoic acid IUPAC Name: 3-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzoic acid Traditional Name: 3-(4-benzyl-6-nitro-3,5-dihydro-1,2,4-triazin-2-yl)benzoic acid Formula: C17H16N4O4 MolecularWeight: 340.33334

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NN(CN1CC2=CC=CC=C2)C3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1C(=NN(CN1CC2=CC=CC=C2)C3=CC=CC(=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C17H16N4O4/c22-17(23)14-7-4-8-15(9-14)20-12-19(11-16(18-20)21(24)25)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,22,23)