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

C18H13FN4O2 — CID 58448214

IUPAC5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(F)c2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H13FN4O2/c19-13-7-4-8-15(9-13)25-11-14-10-16(24)23-18(20-14)21-17(22-23)12-5-2-1-3-6-12/h1-10H,11H2,(H,20,21,22)
InChIKeyGLEYAHPHFNEYKG-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.80
Rot. Bonds4

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

5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448214) has the molecular formula C18H13FN4O2 and a molecular weight of 336.33 g/mol. Its IUPAC name is 5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448214
Molecular FormulaC18H13FN4O2
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(F)c2)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H13FN4O2/c19-13-7-4-8-15(9-13)25-11-14-10-16(24)23-18(20-14)21-17(22-23)12-5-2-1-3-6-12/h1-10H,11H2,(H,20,21,22)
InChIKeyGLEYAHPHFNEYKG-UHFFFAOYSA-N
XLogP2.80
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448214) is 5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2cccc(F)c2)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GLEYAHPHFNEYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN4O2/c19-13-7-4-8-15(9-13)25-11-14-10-16(24)23-18(20-14)21-17(22-23)12-5-2-1-3-6-12/h1-10H,11H2,(H,20,21,22).
What are the key properties of 5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 336.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenoxy)methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).