2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid

C11H9ClF4N4O3 — CID 166430964

IUPAC2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1nnc2c(NC(=O)C(F)Cl)cccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C9H8ClFN4O.C2HF3O2/c1-5-13-14-8-6(3-2-4-15(5)8)12-9(16)7(10)11;3-2(4,5)1(6)7/h2-4,7H,1H3,(H,12,16);(H,6,7)
InChIKeyCWPAYPUDOHQQKS-UHFFFAOYSA-N
MW356.66 g/mol
LogP2.14
Rot. Bonds2

About 2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid

2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 166430964) has the molecular formula C11H9ClF4N4O3 and a molecular weight of 356.66 g/mol. Its IUPAC name is 2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID166430964
Molecular FormulaC11H9ClF4N4O3
Molecular Weight356.66 g/mol
Exact Mass356.03
IUPAC Name2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCc1nnc2c(NC(=O)C(F)Cl)cccn12.O=C(O)C(F)(F)F
InChIInChI=1S/C9H8ClFN4O.C2HF3O2/c1-5-13-14-8-6(3-2-4-15(5)8)12-9(16)7(10)11;3-2(4,5)1(6)7/h2-4,7H,1H3,(H,12,16);(H,6,7)
InChIKeyCWPAYPUDOHQQKS-UHFFFAOYSA-N
XLogP2.14
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.66
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid (CID 166430964) is 2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid is Cc1nnc2c(NC(=O)C(F)Cl)cccn12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is CWPAYPUDOHQQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4O.C2HF3O2/c1-5-13-14-8-6(3-2-4-15(5)8)12-9(16)7(10)11;3-2(4,5)1(6)7/h2-4,7H,1H3,(H,12,16);(H,6,7).
What are the key properties of 2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid?
2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 356.66 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoro-N-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166430964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).