7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C8H9F2N5O — CID 115407655

IUPAC7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C8H9F2N5O/c1-4-12-6(11-3-5(9)10)2-7-13-14-8(16)15(4)7/h2,5,11H,3H2,1H3,(H,14,16)
InChIKeyWKFUBJVILXDQFX-UHFFFAOYSA-N
MW229.19 g/mol
LogP0.40
Rot. Bonds3

About 7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 115407655) has the molecular formula C8H9F2N5O and a molecular weight of 229.19 g/mol. Its IUPAC name is 7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID115407655
Molecular FormulaC8H9F2N5O
Molecular Weight229.19 g/mol
Exact Mass229.08
IUPAC Name7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1nc(NCC(F)F)cc2n[nH]c(=O)n12
InChIInChI=1S/C8H9F2N5O/c1-4-12-6(11-3-5(9)10)2-7-13-14-8(16)15(4)7/h2,5,11H,3H2,1H3,(H,14,16)
InChIKeyWKFUBJVILXDQFX-UHFFFAOYSA-N
XLogP0.40
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 115407655) is 7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1nc(NCC(F)F)cc2n[nH]c(=O)n12.
What is the InChIKey of 7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is WKFUBJVILXDQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N5O/c1-4-12-6(11-3-5(9)10)2-7-13-14-8(16)15(4)7/h2,5,11H,3H2,1H3,(H,14,16).
What are the key properties of 7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 229.19 g/mol, XLogP of 0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoroethylamino)-5-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 115407655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).