5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C15H11F5N4O2 — CID 58448415

IUPAC5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(F)(F)c1cccc(OCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)c1
InChIInChI=1S/C15H11F5N4O2/c1-14(16,17)8-3-2-4-10(5-8)26-7-9-6-11(25)24-13(21-9)22-12(23-24)15(18,19)20/h2-6H,7H2,1H3,(H,21,22,23)
InChIKeyVXXWSBOGSHRQMC-UHFFFAOYSA-N
MW374.27 g/mol
LogP3.13
Rot. Bonds4

About 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448415) has the molecular formula C15H11F5N4O2 and a molecular weight of 374.27 g/mol. Its IUPAC name is 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448415
Molecular FormulaC15H11F5N4O2
Molecular Weight374.27 g/mol
Exact Mass374.08
IUPAC Name5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(F)(F)c1cccc(OCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)c1
InChIInChI=1S/C15H11F5N4O2/c1-14(16,17)8-3-2-4-10(5-8)26-7-9-6-11(25)24-13(21-9)22-12(23-24)15(18,19)20/h2-6H,7H2,1H3,(H,21,22,23)
InChIKeyVXXWSBOGSHRQMC-UHFFFAOYSA-N
XLogP3.13
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448415) is 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(F)(F)c1cccc(OCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)c1.
What is the InChIKey of 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VXXWSBOGSHRQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N4O2/c1-14(16,17)8-3-2-4-10(5-8)26-7-9-6-11(25)24-13(21-9)22-12(23-24)15(18,19)20/h2-6H,7H2,1H3,(H,21,22,23).
What are the key properties of 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 374.27 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).