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

Systemtic Name: 3-[6-nitro-4-(pyridin-3-ylmethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzoic acid Openeye Name: 3-[6-nitro-4-(3-pyridylmethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzoic acid CAS Name: 3-[6-nitro-4-(3-pyridinylmethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzoic acid IUPAC Name: 3-[6-nitro-4-(pyridin-3-ylmethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzoic acid Traditional Name: 3-[6-nitro-4-(3-pyridylmethyl)-3,5-dihydro-1,2,4-triazin-2-yl]benzoic acid Formula: C16H15N5O4 MolecularWeight: 341.3214

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H15N5O4/c22-16(23)13-4-1-5-14(7-13)20-11-19(10-15(18-20)21(24)25)9-12-3-2-6-17-8-12/h1-8H,9-11H2,(H,22,23)