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

C19H13F3N4O2 — CID 58448202

IUPAC2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(C(F)(F)F)c2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C19H13F3N4O2/c20-19(21,22)13-7-4-8-15(9-13)28-11-14-10-16(27)26-18(23-14)24-17(25-26)12-5-2-1-3-6-12/h1-10H,11H2,(H,23,24,25)
InChIKeyWEUIYBLLTTWTEW-UHFFFAOYSA-N
MW386.33 g/mol
LogP3.68
Rot. Bonds4

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

2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448202) has the molecular formula C19H13F3N4O2 and a molecular weight of 386.33 g/mol. Its IUPAC name is 2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448202
Molecular FormulaC19H13F3N4O2
Molecular Weight386.33 g/mol
Exact Mass386.10
IUPAC Name2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(C(F)(F)F)c2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C19H13F3N4O2/c20-19(21,22)13-7-4-8-15(9-13)28-11-14-10-16(27)26-18(23-14)24-17(25-26)12-5-2-1-3-6-12/h1-10H,11H2,(H,23,24,25)
InChIKeyWEUIYBLLTTWTEW-UHFFFAOYSA-N
XLogP3.68
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448202) is 2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2cccc(C(F)(F)F)c2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WEUIYBLLTTWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O2/c20-19(21,22)13-7-4-8-15(9-13)28-11-14-10-16(27)26-18(23-14)24-17(25-26)12-5-2-1-3-6-12/h1-10H,11H2,(H,23,24,25).
What are the key properties of 2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 386.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).