5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H15F3N4O — CID 4896887

IUPAC5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C(F)(F)F)[nH]n2c(=O)c1CCC(C)C
InChIInChI=1S/C12H15F3N4O/c1-6(2)4-5-8-7(3)16-11-17-10(12(13,14)15)18-19(11)9(8)20/h6H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyNTEMOYDGSBGTAZ-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.33
Rot. Bonds3

About 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 4896887) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID4896887
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C(F)(F)F)[nH]n2c(=O)c1CCC(C)C
InChIInChI=1S/C12H15F3N4O/c1-6(2)4-5-8-7(3)16-11-17-10(12(13,14)15)18-19(11)9(8)20/h6H,4-5H2,1-3H3,(H,16,17,18)
InChIKeyNTEMOYDGSBGTAZ-UHFFFAOYSA-N
XLogP2.33
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 4896887) is 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(C(F)(F)F)[nH]n2c(=O)c1CCC(C)C.
What is the InChIKey of 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NTEMOYDGSBGTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-6(2)4-5-8-7(3)16-11-17-10(12(13,14)15)18-19(11)9(8)20/h6H,4-5H2,1-3H3,(H,16,17,18).
What are the key properties of 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 288.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(3-methylbutyl)-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 4896887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).