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

C15H13F3N4O2 — CID 58448139

IUPAC5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(OCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1
InChIInChI=1S/C15H13F3N4O2/c1-2-9-3-5-11(6-4-9)24-8-10-7-12(23)22-14(19-10)20-13(21-22)15(16,17)18/h3-7H,2,8H2,1H3,(H,19,20,21)
InChIKeyTULIFYWKSWETPP-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.58
Rot. Bonds4

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

5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448139) has the molecular formula C15H13F3N4O2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448139
Molecular FormulaC15H13F3N4O2
Molecular Weight338.29 g/mol
Exact Mass338.10
IUPAC Name5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(OCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1
InChIInChI=1S/C15H13F3N4O2/c1-2-9-3-5-11(6-4-9)24-8-10-7-12(23)22-14(19-10)20-13(21-22)15(16,17)18/h3-7H,2,8H2,1H3,(H,19,20,21)
InChIKeyTULIFYWKSWETPP-UHFFFAOYSA-N
XLogP2.58
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448139) is 5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1ccc(OCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1.
What is the InChIKey of 5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is TULIFYWKSWETPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2/c1-2-9-3-5-11(6-4-9)24-8-10-7-12(23)22-14(19-10)20-13(21-22)15(16,17)18/h3-7H,2,8H2,1H3,(H,19,20,21).
What are the key properties of 5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 338.29 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).