4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C9H7F5N4O — CID 167206766

IUPAC4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCc1cn2nc(C(F)(F)C(F)(F)F)nc2n(C)c1=O
InChIInChI=1S/C9H7F5N4O/c1-4-3-18-7(17(2)5(4)19)15-6(16-18)8(10,11)9(12,13)14/h3H,1-2H3
InChIKeyWAAYUKPSTDETSU-UHFFFAOYSA-N
MW282.17 g/mol
LogP1.39
Rot. Bonds1

About 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 167206766) has the molecular formula C9H7F5N4O and a molecular weight of 282.17 g/mol. Its IUPAC name is 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID167206766
Molecular FormulaC9H7F5N4O
Molecular Weight282.17 g/mol
Exact Mass282.05
IUPAC Name4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCc1cn2nc(C(F)(F)C(F)(F)F)nc2n(C)c1=O
InChIInChI=1S/C9H7F5N4O/c1-4-3-18-7(17(2)5(4)19)15-6(16-18)8(10,11)9(12,13)14/h3H,1-2H3
InChIKeyWAAYUKPSTDETSU-UHFFFAOYSA-N
XLogP1.39
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 167206766) is 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is Cc1cn2nc(C(F)(F)C(F)(F)F)nc2n(C)c1=O.
What is the InChIKey of 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is WAAYUKPSTDETSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5N4O/c1-4-3-18-7(17(2)5(4)19)15-6(16-18)8(10,11)9(12,13)14/h3H,1-2H3.
What are the key properties of 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 282.17 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 167206766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).