3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine

C13H6ClF6N5O — CID 153370768

About 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine

3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 153370768) has the molecular formula C13H6ClF6N5O and a molecular weight of 397.67 g/mol. Its IUPAC name is 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

• Compound Name: 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
• PubChem CID: 153370768
• Molecular Formula: C13H6ClF6N5O
• Molecular Weight: 397.67 g/mol
• Exact Mass: 397.02
• IUPAC Name: 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
• SMILES: Fc1cc(-c2cn3c(C(F)(F)Cl)nnc3cn2)cnc1OCC(F)(F)F
• InChI: InChI=1S/C13H6ClF6N5O/c14-13(19,20)11-24-23-9-3-21-8(4-25(9)11)6-1-7(15)10(22-2-6)26-5-12(16,17)18/h1-4H,5H2
• InChIKey: WZSXACUOUNAKST-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 65.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.67
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The IUPAC name of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 153370768) is 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine.

What is the SMILES notation for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The canonical SMILES for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine is Fc1cc(-c2cn3c(C(F)(F)Cl)nnc3cn2)cnc1OCC(F)(F)F.

What is the InChIKey of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

The InChIKey is WZSXACUOUNAKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF6N5O/c14-13(19,20)11-24-23-9-3-21-8(4-25(9)11)6-1-7(15)10(22-2-6)26-5-12(16,17)18/h1-4H,5H2.

What are the key properties of 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine?

3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 397.67 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[chloro(difluoro)methyl]-6-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 153370768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).