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

C9H9F3N4O — CID 134440967

IUPAC6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C(F)(F)F)nc2nc(C)[nH]n2c1=O
InChIInChI=1S/C9H9F3N4O/c1-3-5-6(9(10,11)12)14-8-13-4(2)15-16(8)7(5)17/h3H2,1-2H3,(H,13,14,15)
InChIKeyZTKUOWMCNQIEDY-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.31
Rot. Bonds1

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

6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 134440967) has the molecular formula C9H9F3N4O and a molecular weight of 246.19 g/mol. Its IUPAC name is 6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID134440967
Molecular FormulaC9H9F3N4O
Molecular Weight246.19 g/mol
Exact Mass246.07
IUPAC Name6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C(F)(F)F)nc2nc(C)[nH]n2c1=O
InChIInChI=1S/C9H9F3N4O/c1-3-5-6(9(10,11)12)14-8-13-4(2)15-16(8)7(5)17/h3H2,1-2H3,(H,13,14,15)
InChIKeyZTKUOWMCNQIEDY-UHFFFAOYSA-N
XLogP1.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-1,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 666629
6-ethyl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 696270
N-(6-ethyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 707206
US10975084, Example 8-16
CID 134439406
2,5,6-trimethyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 15123685
N-(6-Ethyl-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2,2,2-trifluoroacetamide
CID 606146
5,6-Dimethyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 6458224
6-ethyl-5-methyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457454
2-ethyl-4,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 16426614
5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 4896887
5-tert-butyl-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16457464
7-Hydroxy-6-propyl-5-trifluoromethyl-[1,2,4]-triazolo[1,5-alpha]-pyrimidine
CID 59017632

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 134440967) is 6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1c(C(F)(F)F)nc2nc(C)[nH]n2c1=O.
What is the InChIKey of 6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ZTKUOWMCNQIEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N4O/c1-3-5-6(9(10,11)12)14-8-13-4(2)15-16(8)7(5)17/h3H2,1-2H3,(H,13,14,15).
What are the key properties of 6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 246.19 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-methyl-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134440967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).