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

C14H11F3N4O2 — CID 139986221

IUPAC2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2nc(COCc3ccccc3)[nH]n12
InChIInChI=1S/C14H11F3N4O2/c15-14(16,17)10-6-12(22)21-13(18-10)19-11(20-21)8-23-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,19,20)
InChIKeyRTRPHHMBKCMZHZ-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.15
Rot. Bonds4

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

2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 139986221) has the molecular formula C14H11F3N4O2 and a molecular weight of 324.26 g/mol. Its IUPAC name is 2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID139986221
Molecular FormulaC14H11F3N4O2
Molecular Weight324.26 g/mol
Exact Mass324.08
IUPAC Name2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(C(F)(F)F)nc2nc(COCc3ccccc3)[nH]n12
InChIInChI=1S/C14H11F3N4O2/c15-14(16,17)10-6-12(22)21-13(18-10)19-11(20-21)8-23-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,19,20)
InChIKeyRTRPHHMBKCMZHZ-UHFFFAOYSA-N
XLogP2.15
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 139986221) is 2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(C(F)(F)F)nc2nc(COCc3ccccc3)[nH]n12.
What is the InChIKey of 2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is RTRPHHMBKCMZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O2/c15-14(16,17)10-6-12(22)21-13(18-10)19-11(20-21)8-23-7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,18,19,20).
What are the key properties of 2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 324.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 139986221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).