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

C10H11F3N4O — CID 139986217

IUPAC2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(C)c1nc2nc(C(F)(F)F)cc(=O)n2[nH]1
InChIInChI=1S/C10H11F3N4O/c1-3-5(2)8-15-9-14-6(10(11,12)13)4-7(18)17(9)16-8/h4-5H,3H2,1-2H3,(H,14,15,16)
InChIKeyFOOIMTANPMOSEK-UHFFFAOYSA-N
MW260.22 g/mol
LogP1.95
Rot. Bonds2

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

2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 139986217) has the molecular formula C10H11F3N4O and a molecular weight of 260.22 g/mol. Its IUPAC name is 2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID139986217
Molecular FormulaC10H11F3N4O
Molecular Weight260.22 g/mol
Exact Mass260.09
IUPAC Name2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCC(C)c1nc2nc(C(F)(F)F)cc(=O)n2[nH]1
InChIInChI=1S/C10H11F3N4O/c1-3-5(2)8-15-9-14-6(10(11,12)13)4-7(18)17(9)16-8/h4-5H,3H2,1-2H3,(H,14,15,16)
InChIKeyFOOIMTANPMOSEK-UHFFFAOYSA-N
XLogP1.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-butan-2-yl-7-(trifluoromethyl)-3H-[1,2,4]triazolo[1,5-a]pyridin-5-one
CID 165478546
2-[[7-oxo-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]sulfanyl]acetonitrile
CID 17160004
2-(1-amino-2-methylbutyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455413
2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 139986221
5-tert-butyl-2-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17079252
2-piperazin-1-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;dihydrochloride
CID 91658759
2-[(4-chlorophenyl)methylsulfanyl]-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 17160002
4-bromo-2-butan-2-yl-6-(trifluoromethyl)pyridine
CID 172992270
2-[1,2-dihydroxy-2-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 14985283
2-ethoxy-3-methyl-6-(trifluoromethyl)pyrimidin-4-one
CID 138756307
2-(1-amino-2-methoxyethyl)-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 114455442
3-(2-methylpropyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549185

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 139986217) is 2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCC(C)c1nc2nc(C(F)(F)F)cc(=O)n2[nH]1.
What is the InChIKey of 2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FOOIMTANPMOSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O/c1-3-5(2)8-15-9-14-6(10(11,12)13)4-7(18)17(9)16-8/h4-5H,3H2,1-2H3,(H,14,15,16).
What are the key properties of 2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 260.22 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 139986217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).