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

C8H8F2N4O — CID 53391754

IUPAC2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(C(C)(F)F)nc2n1
InChIInChI=1S/C8H8F2N4O/c1-4-3-5(15)14-7(11-4)12-6(13-14)8(2,9)10/h3H,1-2H3,(H,11,12,13)
InChIKeyRSBXLIJRJCMXBV-UHFFFAOYSA-N
MW214.18 g/mol
LogP0.84
Rot. Bonds1

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

2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53391754) has the molecular formula C8H8F2N4O and a molecular weight of 214.18 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53391754
Molecular FormulaC8H8F2N4O
Molecular Weight214.18 g/mol
Exact Mass214.07
IUPAC Name2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(C(C)(F)F)nc2n1
InChIInChI=1S/C8H8F2N4O/c1-4-3-5(15)14-7(11-4)12-6(13-14)8(2,9)10/h3H,1-2H3,(H,11,12,13)
InChIKeyRSBXLIJRJCMXBV-UHFFFAOYSA-N
XLogP0.84
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53391754) is 2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(C(C)(F)F)nc2n1.
What is the InChIKey of 2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RSBXLIJRJCMXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N4O/c1-4-3-5(15)14-7(11-4)12-6(13-14)8(2,9)10/h3H,1-2H3,(H,11,12,13).
What are the key properties of 2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 214.18 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53391754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).