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

C9H10F2N4O — CID 53391755

IUPAC2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(F)(F)c1nc2nc(C)cc(=O)n2[nH]1
InChIInChI=1S/C9H10F2N4O/c1-3-9(10,11)7-13-8-12-5(2)4-6(16)15(8)14-7/h4H,3H2,1-2H3,(H,12,13,14)
InChIKeyHHIFMRLPBDHDGU-UHFFFAOYSA-N
MW228.20 g/mol
LogP1.23
Rot. Bonds2

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

2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53391755) has the molecular formula C9H10F2N4O and a molecular weight of 228.20 g/mol. Its IUPAC name is 2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53391755
Molecular FormulaC9H10F2N4O
Molecular Weight228.20 g/mol
Exact Mass228.08
IUPAC Name2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(F)(F)c1nc2nc(C)cc(=O)n2[nH]1
InChIInChI=1S/C9H10F2N4O/c1-3-9(10,11)7-13-8-12-5(2)4-6(16)15(8)14-7/h4H,3H2,1-2H3,(H,12,13,14)
InChIKeyHHIFMRLPBDHDGU-UHFFFAOYSA-N
XLogP1.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53391755) is 2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC(F)(F)c1nc2nc(C)cc(=O)n2[nH]1.
What is the InChIKey of 2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is HHIFMRLPBDHDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N4O/c1-3-9(10,11)7-13-8-12-5(2)4-6(16)15(8)14-7/h4H,3H2,1-2H3,(H,12,13,14).
What are the key properties of 2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 228.20 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoropropyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53391755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).