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

C8H7F3N4O — CID 167206771

IUPAC4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCc1cn2nc(C(F)(F)F)nc2n(C)c1=O
InChIInChI=1S/C8H7F3N4O/c1-4-3-15-7(14(2)5(4)16)12-6(13-15)8(9,10)11/h3H,1-2H3
InChIKeyVENBDDKBAZVWKC-UHFFFAOYSA-N
MW232.16 g/mol
LogP0.76
Rot. Bonds

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

4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 167206771) has the molecular formula C8H7F3N4O and a molecular weight of 232.16 g/mol. Its IUPAC name is 4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID167206771
Molecular FormulaC8H7F3N4O
Molecular Weight232.16 g/mol
Exact Mass232.06
IUPAC Name4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCc1cn2nc(C(F)(F)F)nc2n(C)c1=O
InChIInChI=1S/C8H7F3N4O/c1-4-3-15-7(14(2)5(4)16)12-6(13-15)8(9,10)11/h3H,1-2H3
InChIKeyVENBDDKBAZVWKC-UHFFFAOYSA-N
XLogP0.76
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 167206771) is 4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is Cc1cn2nc(C(F)(F)F)nc2n(C)c1=O.
What is the InChIKey of 4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is VENBDDKBAZVWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O/c1-4-3-15-7(14(2)5(4)16)12-6(13-15)8(9,10)11/h3H,1-2H3.
What are the key properties of 4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 232.16 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 167206771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).