6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine

C₃₆H₃₈BClF₁₂N₁₀O₄ — CID 159655938

About 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine

6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 159655938) has the molecular formula C₃₆H₃₈BClF₁₂N₁₀O₄ and a molecular weight of 949.01 g/mol. Its IUPAC name is 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

• Compound Name: 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
• PubChem CID: 159655938
• Molecular Formula: C₃₆H₃₈BClF₁₂N₁₀O₄
• Molecular Weight: 949.01 g/mol
• Exact Mass: 948.27
• IUPAC Name: 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
• SMILES: C.C.C[C@@H](Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cn1)C(F)(F)F.C[C@@H](Oc1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C(F)(F)F.FC(F)(F)c1nnc2cnc(Cl)cn12
• InChI: InChI=1S/C14H19BF3NO3.C14H9F6N5O.C6H2ClF3N4.2CH4/c1-9(14(16,17)18)20-11-7-6-10(8-19-11)15-21-12(2,3)13(4,5)22-15;1-7(13(15,16)17)26-11-3-2-8(4-22-11)9-6-25-10(5-21-9)23-24-12(25)14(18,19)20;7-3-2-14-4(1-11-3)12-13-5(14)6(8,9)10;;/h6-9H,1-5H3;2-7H,1H3;1-2H;2*1H4/t9-;7-;;;/m11.../s1
• InChIKey: MSEFJPFWXOYXMN-AGWQNGAZSA-N
• XLogP: 9.31
• TPSA: 148.86 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.01
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The IUPAC name of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 159655938) is 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine.

What is the SMILES notation for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The canonical SMILES for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine is C.C.C[C@@H](Oc1ccc(-c2cn3c(C(F)(F)F)nnc3cn2)cn1)C(F)(F)F.C[C@@H](Oc1ccc(B2OC(C)(C)C(C)(C)O2)cn1)C(F)(F)F.FC(F)(F)c1nnc2cnc(Cl)cn12.

What is the InChIKey of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The InChIKey is MSEFJPFWXOYXMN-AGWQNGAZSA-N. The full InChI is InChI=1S/C14H19BF3NO3.C14H9F6N5O.C6H2ClF3N4.2CH4/c1-9(14(16,17)18)20-11-7-6-10(8-19-11)15-21-12(2,3)13(4,5)22-15;1-7(13(15,16)17)26-11-3-2-8(4-22-11)9-6-25-10(5-21-9)23-24-12(25)14(18,19)20;7-3-2-14-4(1-11-3)12-13-5(14)6(8,9)10;;/h6-9H,1-5H3;2-7H,1H3;1-2H;2*1H4/t9-;7-;;;/m11.../s1.

What are the key properties of 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 949.01 g/mol, XLogP of 9.31, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyrazine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxypyridine;3-(trifluoromethyl)-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 159655938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159655938 — identifiers, structure, computed properties (public domain)

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