2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine

C12H13BrF3N3O — CID 138693861

IUPAC2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC(C)c1ccc(O[C@@H](C)C(F)(F)F)n2nc(Br)nc12
InChIInChI=1S/C12H13BrF3N3O/c1-6(2)8-4-5-9(20-7(3)12(14,15)16)19-10(8)17-11(13)18-19/h4-7H,1-3H3/t7-/m0/s1
InChIKeyJEBOCWQHMWYMHY-ZETCQYMHSA-N
MW352.15 g/mol
LogP3.94
Rot. Bonds3

About 2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine

2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 138693861) has the molecular formula C12H13BrF3N3O and a molecular weight of 352.15 g/mol. Its IUPAC name is 2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID138693861
Molecular FormulaC12H13BrF3N3O
Molecular Weight352.15 g/mol
Exact Mass351.02
IUPAC Name2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine
SMILESCC(C)c1ccc(O[C@@H](C)C(F)(F)F)n2nc(Br)nc12
InChIInChI=1S/C12H13BrF3N3O/c1-6(2)8-4-5-9(20-7(3)12(14,15)16)19-10(8)17-11(13)18-19/h4-7H,1-3H3/t7-/m0/s1
InChIKeyJEBOCWQHMWYMHY-ZETCQYMHSA-N
XLogP3.94
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine (CID 138693861) is 2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine is CC(C)c1ccc(O[C@@H](C)C(F)(F)F)n2nc(Br)nc12.
What is the InChIKey of 2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is JEBOCWQHMWYMHY-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13BrF3N3O/c1-6(2)8-4-5-9(20-7(3)12(14,15)16)19-10(8)17-11(13)18-19/h4-7H,1-3H3/t7-/m0/s1.
What are the key properties of 2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine?
2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 352.15 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-propan-2-yl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 138693861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).