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

C6H4F2N4O — CID 4766484

IUPAC5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)F)nc2nc[nH]n12
InChIInChI=1S/C6H4F2N4O/c7-5(8)3-1-4(13)12-6(11-3)9-2-10-12/h1-2,5H,(H,9,10,11)
InChIKeyRLKMNQGQPSTGAH-UHFFFAOYSA-N
MW186.12 g/mol
LogP0.36
Rot. Bonds1

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

5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 4766484) has the molecular formula C6H4F2N4O and a molecular weight of 186.12 g/mol. Its IUPAC name is 5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID4766484
Molecular FormulaC6H4F2N4O
Molecular Weight186.12 g/mol
Exact Mass186.04
IUPAC Name5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)F)nc2nc[nH]n12
InChIInChI=1S/C6H4F2N4O/c7-5(8)3-1-4(13)12-6(11-3)9-2-10-12/h1-2,5H,(H,9,10,11)
InChIKeyRLKMNQGQPSTGAH-UHFFFAOYSA-N
XLogP0.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 4766484) is 5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(F)F)nc2nc[nH]n12.
What is the InChIKey of 5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RLKMNQGQPSTGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N4O/c7-5(8)3-1-4(13)12-6(11-3)9-2-10-12/h1-2,5H,(H,9,10,11).
What are the key properties of 5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 186.12 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 4766484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).