8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine

C60H48BBrF12N18O2 — CID 161140450

About 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine

8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine (PubChem CID 161140450) has the molecular formula C60H48BBrF12N18O2 and a molecular weight of 1371.86 g/mol. Its IUPAC name is 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
• PubChem CID: 161140450
• Molecular Formula: C60H48BBrF12N18O2
• Molecular Weight: 1371.86 g/mol
• Exact Mass: 1370.33
• IUPAC Name: 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
• SMILES: Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.Nc1nc(-c2ccc(F)cc2)c(Br)c2nncn12
• InChI: InChI=1S/2C18H12F4N6.C13H17BF3NO2.C11H7BrFN5/c2*1-9-6-11(7-13(25-9)18(20,21)22)14-15(10-2-4-12(19)5-3-10)26-17(23)28-8-24-27-16(14)28;1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;12-8-9(6-1-3-7(13)4-2-6)16-11(14)18-5-15-17-10(8)18/h2*2-8H,1H3,(H2,23,26);6-7H,1-5H3;1-5H,(H2,14,16)
• InChIKey: UNJICDKVTYLYDW-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 264.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 6
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.86
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?

The IUPAC name of 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine (CID 161140450) is 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine.

What is the SMILES notation for 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?

The canonical SMILES for 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine is Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3cnnc23)cc(C(F)(F)F)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)n1.Nc1nc(-c2ccc(F)cc2)c(Br)c2nncn12.

What is the InChIKey of 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?

The InChIKey is UNJICDKVTYLYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H12F4N6.C13H17BF3NO2.C11H7BrFN5/c2*1-9-6-11(7-13(25-9)18(20,21)22)14-15(10-2-4-12(19)5-3-10)26-17(23)28-8-24-27-16(14)28;1-8-6-9(7-10(18-8)13(15,16)17)14-19-11(2,3)12(4,5)20-14;12-8-9(6-1-3-7(13)4-2-6)16-11(14)18-5-15-17-10(8)18/h2*2-8H,1H3,(H2,23,26);6-7H,1-5H3;1-5H,(H2,14,16).

What are the key properties of 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine?

8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine has a molecular weight of 1371.86 g/mol, XLogP of 12.79, 6 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 161140450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).