4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid

C112H70F6N44O16 — CID 161147032

About 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid

4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid (PubChem CID 161147032) has the molecular formula C112H70F6N44O16 and a molecular weight of 2402.07 g/mol. Its IUPAC name is 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid
• PubChem CID: 161147032
• Molecular Formula: C112H70F6N44O16
• Molecular Weight: 2402.07 g/mol
• Exact Mass: 2400.59
• IUPAC Name: 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid
• SMILES: Cc1cc(-c2nnc(-c3ccc(C(=O)O)cc3)nn2)cc(C(F)(F)F)c1.Cc1cc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc(C(F)(F)F)c1.O=C(O)c1ccc(-c2nnc(-c3ccccc3)nn2)cc1.O=C(O)c1ccc(-c2nnc(-c3ccccc3)nn2)nc1.O=C(O)c1ccc(-c2nnc(-c3cccnc3)nn2)cc1.O=C(O)c1ccc(-c2nnc(-c3cccnc3)nn2)nc1.O=C(O)c1ccc(-c2nnc(-c3ncccn3)nn2)nc1.O=C(O)c1ncc(-c2nnc(-c3ncccn3)nn2)cn1
• InChI: InChI=1S/C17H11F3N4O2.C16H10F3N5O2.C15H10N4O2.2C14H9N5O2.C13H8N6O2.C12H7N7O2.C11H6N8O2/c1-9-6-12(8-13(7-9)17(18,19)20)15-23-21-14(22-24-15)10-2-4-11(5-3-10)16(25)26;1-8-4-10(6-11(5-8)16(17,18)19)13-21-23-14(24-22-13)12-3-2-9(7-20-12)15(25)26;20-15(21)12-8-6-11(7-9-12)14-18-16-13(17-19-14)10-4-2-1-3-5-10;20-14(21)10-5-3-9(4-6-10)12-16-18-13(19-17-12)11-2-1-7-15-8-11;20-14(21)10-6-7-11(15-8-10)13-18-16-12(17-19-13)9-4-2-1-3-5-9;20-13(21)9-3-4-10(15-7-9)12-18-16-11(17-19-12)8-2-1-5-14-6-8;20-12(21)7-2-3-8(15-6-7)9-16-18-11(19-17-9)10-13-4-1-5-14-10;20-11(21)10-14-4-6(5-15-10)7-16-18-9(19-17-7)8-12-2-1-3-13-8/h2-8H,1H3,(H,25,26);2-7H,1H3,(H,25,26);1-9H,(H,20,21);2*1-8H,(H,20,21);1-7H,(H,20,21);1-6H,(H,20,21);1-5H,(H,20,21)
• InChIKey: UOEQVBKCTYRHDT-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 865.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 52
• Rotatable Bonds: 24
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2402.07
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid?

The IUPAC name of 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid (CID 161147032) is 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid.

What is the SMILES notation for 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid?

The canonical SMILES for 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid is Cc1cc(-c2nnc(-c3ccc(C(=O)O)cc3)nn2)cc(C(F)(F)F)c1.Cc1cc(-c2nnc(-c3ccc(C(=O)O)cn3)nn2)cc(C(F)(F)F)c1.O=C(O)c1ccc(-c2nnc(-c3ccccc3)nn2)cc1.O=C(O)c1ccc(-c2nnc(-c3ccccc3)nn2)nc1.O=C(O)c1ccc(-c2nnc(-c3cccnc3)nn2)cc1.O=C(O)c1ccc(-c2nnc(-c3cccnc3)nn2)nc1.O=C(O)c1ccc(-c2nnc(-c3ncccn3)nn2)nc1.O=C(O)c1ncc(-c2nnc(-c3ncccn3)nn2)cn1.

What is the InChIKey of 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid?

The InChIKey is UOEQVBKCTYRHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2.C16H10F3N5O2.C15H10N4O2.2C14H9N5O2.C13H8N6O2.C12H7N7O2.C11H6N8O2/c1-9-6-12(8-13(7-9)17(18,19)20)15-23-21-14(22-24-15)10-2-4-11(5-3-10)16(25)26;1-8-4-10(6-11(5-8)16(17,18)19)13-21-23-14(24-22-13)12-3-2-9(7-20-12)15(25)26;20-15(21)12-8-6-11(7-9-12)14-18-16-13(17-19-14)10-4-2-1-3-5-10;20-14(21)10-5-3-9(4-6-10)12-16-18-13(19-17-12)11-2-1-7-15-8-11;20-14(21)10-6-7-11(15-8-10)13-18-16-12(17-19-13)9-4-2-1-3-5-9;20-13(21)9-3-4-10(15-7-9)12-18-16-11(17-19-12)8-2-1-5-14-6-8;20-12(21)7-2-3-8(15-6-7)9-16-18-11(19-17-9)10-13-4-1-5-14-10;20-11(21)10-14-4-6(5-15-10)7-16-18-9(19-17-7)8-12-2-1-3-13-8/h2-8H,1H3,(H,25,26);2-7H,1H3,(H,25,26);1-9H,(H,20,21);2*1-8H,(H,20,21);1-7H,(H,20,21);1-6H,(H,20,21);1-5H,(H,20,21).

What are the key properties of 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid?

4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid has a molecular weight of 2402.07 g/mol, XLogP of 13.78, 24 rotatable bonds, 8 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]benzoic acid;6-[6-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4,5-tetrazin-3-yl]pyridine-3-carboxylic acid;4-(6-phenyl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-phenyl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;4-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)benzoic acid;6-(6-pyridin-3-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;6-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyridine-3-carboxylic acid;5-(6-pyrimidin-2-yl-1,2,4,5-tetrazin-3-yl)pyrimidine-2-carboxylic acid is sourced from PubChem (CID 161147032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).