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

C20H16F2N4O2 — CID 58448130

IUPAC5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(F)(F)c1cccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1
InChIInChI=1S/C20H16F2N4O2/c1-20(21,22)14-8-5-9-16(10-14)28-12-15-11-17(27)26-19(23-15)24-18(25-26)13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeyDIONKEYOIPYFNX-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.78
Rot. Bonds5

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

5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448130) has the molecular formula C20H16F2N4O2 and a molecular weight of 382.37 g/mol. Its IUPAC name is 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448130
Molecular FormulaC20H16F2N4O2
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(F)(F)c1cccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1
InChIInChI=1S/C20H16F2N4O2/c1-20(21,22)14-8-5-9-16(10-14)28-12-15-11-17(27)26-19(23-15)24-18(25-26)13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,23,24,25)
InChIKeyDIONKEYOIPYFNX-UHFFFAOYSA-N
XLogP3.78
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.78
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-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448130) is 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-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-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(F)(F)c1cccc(OCc2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1.
What is the InChIKey of 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is DIONKEYOIPYFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O2/c1-20(21,22)14-8-5-9-16(10-14)28-12-15-11-17(27)26-19(23-15)24-18(25-26)13-6-3-2-4-7-13/h2-11H,12H2,1H3,(H,23,24,25).
What are the key properties of 5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 382.37 g/mol, XLogP of 3.78, 5 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-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).