(2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one

C15H15F3N4O2 — CID 95383373

IUPAC(2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
SMILESC[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCCn2ncnc21
InChIInChI=1S/C15H15F3N4O2/c1-10(24-12-6-3-2-5-11(12)15(16,17)18)13(23)21-7-4-8-22-14(21)19-9-20-22/h2-3,5-6,9-10H,4,7-8H2,1H3/t10-/m0/s1
InChIKeyAAWJVIPLZHFLFD-JTQLQIEISA-N
MW340.31 g/mol
LogP2.50
Rot. Bonds3

About (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one

(2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one (PubChem CID 95383373) has the molecular formula C15H15F3N4O2 and a molecular weight of 340.31 g/mol. Its IUPAC name is (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
PubChem CID95383373
Molecular FormulaC15H15F3N4O2
Molecular Weight340.31 g/mol
Exact Mass340.11
IUPAC Name(2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one
SMILESC[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCCn2ncnc21
InChIInChI=1S/C15H15F3N4O2/c1-10(24-12-6-3-2-5-11(12)15(16,17)18)13(23)21-7-4-8-22-14(21)19-9-20-22/h2-3,5-6,9-10H,4,7-8H2,1H3/t10-/m0/s1
InChIKeyAAWJVIPLZHFLFD-JTQLQIEISA-N
XLogP2.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The IUPAC name of (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one (CID 95383373) is (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one.
What is the SMILES notation for (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The canonical SMILES for (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one is C[C@H](Oc1ccccc1C(F)(F)F)C(=O)N1CCCn2ncnc21.
What is the InChIKey of (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
The InChIKey is AAWJVIPLZHFLFD-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15F3N4O2/c1-10(24-12-6-3-2-5-11(12)15(16,17)18)13(23)21-7-4-8-22-14(21)19-9-20-22/h2-3,5-6,9-10H,4,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one?
(2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one has a molecular weight of 340.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenoxy]propan-1-one is sourced from PubChem (CID 95383373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).