5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H15F3N6O — CID 134439476

IUPAC5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)n1cc(-c2nc3nc[nH]n3c(=O)c2CC(F)(F)F)cn1
InChIInChI=1S/C14H15F3N6O/c1-13(2,3)22-6-8(5-19-22)10-9(4-14(15,16)17)11(24)23-12(21-10)18-7-20-23/h5-7H,4H2,1-3H3,(H,18,20,21)
InChIKeyLEAFWQAZHHTFNY-UHFFFAOYSA-N
MW340.31 g/mol
LogP2.14
Rot. Bonds2

About 5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 134439476) has the molecular formula C14H15F3N6O and a molecular weight of 340.31 g/mol. Its IUPAC name is 5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID134439476
Molecular FormulaC14H15F3N6O
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)(C)n1cc(-c2nc3nc[nH]n3c(=O)c2CC(F)(F)F)cn1
InChIInChI=1S/C14H15F3N6O/c1-13(2,3)22-6-8(5-19-22)10-9(4-14(15,16)17)11(24)23-12(21-10)18-7-20-23/h5-7H,4H2,1-3H3,(H,18,20,21)
InChIKeyLEAFWQAZHHTFNY-UHFFFAOYSA-N
XLogP2.14
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 134439476) is 5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)(C)n1cc(-c2nc3nc[nH]n3c(=O)c2CC(F)(F)F)cn1.
What is the InChIKey of 5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LEAFWQAZHHTFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O/c1-13(2,3)22-6-8(5-19-22)10-9(4-14(15,16)17)11(24)23-12(21-10)18-7-20-23/h5-7H,4H2,1-3H3,(H,18,20,21).
What are the key properties of 5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 340.31 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-tert-butylpyrazol-4-yl)-6-(2,2,2-trifluoroethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134439476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).