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

C14H12F3N5O2 — CID 91225956

IUPAC5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNCc1ccc(OCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1
InChIInChI=1S/C14H12F3N5O2/c15-14(16,17)12-20-13-19-9(5-11(23)22(13)21-12)7-24-10-3-1-8(6-18)2-4-10/h1-5H,6-7,18H2,(H,19,20,21)
InChIKeyNOWWGUREDWUENF-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.47
Rot. Bonds4

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

5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 91225956) has the molecular formula C14H12F3N5O2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID91225956
Molecular FormulaC14H12F3N5O2
Molecular Weight339.28 g/mol
Exact Mass339.09
IUPAC Name5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESNCc1ccc(OCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1
InChIInChI=1S/C14H12F3N5O2/c15-14(16,17)12-20-13-19-9(5-11(23)22(13)21-12)7-24-10-3-1-8(6-18)2-4-10/h1-5H,6-7,18H2,(H,19,20,21)
InChIKeyNOWWGUREDWUENF-UHFFFAOYSA-N
XLogP1.47
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 91225956) is 5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is NCc1ccc(OCc2cc(=O)n3[nH]c(C(F)(F)F)nc3n2)cc1.
What is the InChIKey of 5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NOWWGUREDWUENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2/c15-14(16,17)12-20-13-19-9(5-11(23)22(13)21-12)7-24-10-3-1-8(6-18)2-4-10/h1-5H,6-7,18H2,(H,19,20,21).
What are the key properties of 5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 339.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(aminomethyl)phenoxy]methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 91225956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).