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

C13H9F3N4O2 — CID 17160006

IUPAC2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2nc3nc(C(F)(F)F)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C13H9F3N4O2/c1-22-8-4-2-7(3-5-8)11-18-12-17-9(13(14,15)16)6-10(21)20(12)19-11/h2-6H,1H3,(H,17,18,19)
InChIKeyJRLUROCKZMTHCZ-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.11
Rot. Bonds2

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

2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 17160006) has the molecular formula C13H9F3N4O2 and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID17160006
Molecular FormulaC13H9F3N4O2
Molecular Weight310.24 g/mol
Exact Mass310.07
IUPAC Name2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccc(-c2nc3nc(C(F)(F)F)cc(=O)n3[nH]2)cc1
InChIInChI=1S/C13H9F3N4O2/c1-22-8-4-2-7(3-5-8)11-18-12-17-9(13(14,15)16)6-10(21)20(12)19-11/h2-6H,1H3,(H,17,18,19)
InChIKeyJRLUROCKZMTHCZ-UHFFFAOYSA-N
XLogP2.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 17160006) is 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2nc3nc(C(F)(F)F)cc(=O)n3[nH]2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JRLUROCKZMTHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O2/c1-22-8-4-2-7(3-5-8)11-18-12-17-9(13(14,15)16)6-10(21)20(12)19-11/h2-6H,1H3,(H,17,18,19).
What are the key properties of 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 310.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17160006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).