2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C7H5F3N4O2 — CID 139986222

IUPAC2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2nc(CO)[nH]n12
InChIInChI=1S/C7H5F3N4O2/c8-7(9,10)3-1-5(16)14-6(11-3)12-4(2-15)13-14/h1,15H,2H2,(H,11,12,13)
InChIKeyXVJUMLVIVUHKNU-UHFFFAOYSA-N
MW234.14 g/mol
LogP-0.07
Rot. Bonds1

About 2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 139986222) has the molecular formula C7H5F3N4O2 and a molecular weight of 234.14 g/mol. Its IUPAC name is 2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID139986222
Molecular FormulaC7H5F3N4O2
Molecular Weight234.14 g/mol
Exact Mass234.04
IUPAC Name2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2nc(CO)[nH]n12
InChIInChI=1S/C7H5F3N4O2/c8-7(9,10)3-1-5(16)14-6(11-3)12-4(2-15)13-14/h1,15H,2H2,(H,11,12,13)
InChIKeyXVJUMLVIVUHKNU-UHFFFAOYSA-N
XLogP-0.07
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 139986222) is 2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(F)(F)F)nc2nc(CO)[nH]n12.
What is the InChIKey of 2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is XVJUMLVIVUHKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N4O2/c8-7(9,10)3-1-5(16)14-6(11-3)12-4(2-15)13-14/h1,15H,2H2,(H,11,12,13).
What are the key properties of 2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 234.14 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 139986222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).