5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C8H7F3N4O — CID 6458224

IUPAC5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C(F)(F)F)[nH]n2c(=O)c1C
InChIInChI=1S/C8H7F3N4O/c1-3-4(2)12-7-13-6(8(9,10)11)14-15(7)5(3)16/h1-2H3,(H,12,13,14)
InChIKeyLDSROQBGYDCGCC-UHFFFAOYSA-N
MW232.16 g/mol
LogP1.05
Rot. Bonds

About 5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 6458224) has the molecular formula C8H7F3N4O and a molecular weight of 232.16 g/mol. Its IUPAC name is 5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID6458224
Molecular FormulaC8H7F3N4O
Molecular Weight232.16 g/mol
Exact Mass232.06
IUPAC Name5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C(F)(F)F)[nH]n2c(=O)c1C
InChIInChI=1S/C8H7F3N4O/c1-3-4(2)12-7-13-6(8(9,10)11)14-15(7)5(3)16/h1-2H3,(H,12,13,14)
InChIKeyLDSROQBGYDCGCC-UHFFFAOYSA-N
XLogP1.05
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 6458224) is 5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(C(F)(F)F)[nH]n2c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LDSROQBGYDCGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N4O/c1-3-4(2)12-7-13-6(8(9,10)11)14-15(7)5(3)16/h1-2H3,(H,12,13,14).
What are the key properties of 5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 232.16 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 6458224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).