8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C53H36Cl2F8N18 — CID 164948405

About 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 164948405) has the molecular formula C53H36Cl2F8N18 and a molecular weight of 1147.89 g/mol. Its IUPAC name is 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• PubChem CID: 164948405
• Molecular Formula: C53H36Cl2F8N18
• Molecular Weight: 1147.89 g/mol
• Exact Mass: 1146.26
• IUPAC Name: 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• SMILES: Cc1cc(-c2c(-c3ccc(Cl)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(-c2c(-c3ccc(F)cc3)nc(N)n3cnnc23)cc(Cl)n1
• InChI: InChI=1S/C18H12ClF3N6.C18H12F4N6.C17H12ClFN6/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;1-9-6-11(7-13(18)22-9)14-15(10-2-4-12(19)5-3-10)23-17(20)25-8-21-24-16(14)25/h2*2-8H,1H3,(H2,23,26);2-8H,1H3,(H2,20,23)
• InChIKey: AEQUYTRZZIUENH-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 245.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1147.89
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The IUPAC name of 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 164948405) is 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

What is the SMILES notation for 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The canonical SMILES for 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is Cc1cc(-c2c(-c3ccc(Cl)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(-c2c(-c3ccc(F)cc3)nc(N)n3cnnc23)cc(Cl)n1.

What is the InChIKey of 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

The InChIKey is AEQUYTRZZIUENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N6.C18H12F4N6.C17H12ClFN6/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;1-9-6-11(7-13(18)22-9)14-15(10-2-4-12(19)5-3-10)23-17(20)25-8-21-24-16(14)25/h2*2-8H,1H3,(H2,23,26);2-8H,1H3,(H2,20,23).

What are the key properties of 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?

8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 1147.89 g/mol, XLogP of 11.85, 6 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-chloro-6-methyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-chlorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 164948405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).