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

C14H8F6N4O2 — CID 58448394

IUPAC2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(C(F)(F)F)c2)nc2nc(C(F)(F)F)[nH]n12
InChIInChI=1S/C14H8F6N4O2/c15-13(16,17)7-2-1-3-9(4-7)26-6-8-5-10(25)24-12(21-8)22-11(23-24)14(18,19)20/h1-5H,6H2,(H,21,22,23)
InChIKeySQHGIWHCSFGROJ-UHFFFAOYSA-N
MW378.23 g/mol
LogP3.03
Rot. Bonds3

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

2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448394) has the molecular formula C14H8F6N4O2 and a molecular weight of 378.23 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448394
Molecular FormulaC14H8F6N4O2
Molecular Weight378.23 g/mol
Exact Mass378.06
IUPAC Name2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(COc2cccc(C(F)(F)F)c2)nc2nc(C(F)(F)F)[nH]n12
InChIInChI=1S/C14H8F6N4O2/c15-13(16,17)7-2-1-3-9(4-7)26-6-8-5-10(25)24-12(21-8)22-11(23-24)14(18,19)20/h1-5H,6H2,(H,21,22,23)
InChIKeySQHGIWHCSFGROJ-UHFFFAOYSA-N
XLogP3.03
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-2-(phenoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1265865
2-(phenoxymethyl)-5-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1266350
5,6-dimethyl-2-(phenoxymethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 665993
5-(4-Methoxyphenyl)-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 4892457
5-(3-Methoxyphenyl)-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 16457456
5-(3,4-dimethoxyphenyl)-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16762058
2-(4-Methoxyphenyl)-5-(trifluoromethyl)-4,8-dihydro-1,2,4-triazolo[1,5-a]pyrim idin-7-one
CID 17160006
2-phenyl-5-[[2-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58447988
5-[[3-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448130
5-[(4-ethylphenoxy)methyl]-2-(trifluoromethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448139
5-[(4-ethylphenoxy)methyl]-6-fluoro-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448151
5-[[2-(1,1-difluoroethyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 58448175

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448394) is 2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(COc2cccc(C(F)(F)F)c2)nc2nc(C(F)(F)F)[nH]n12.
What is the InChIKey of 2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SQHGIWHCSFGROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F6N4O2/c15-13(16,17)7-2-1-3-9(4-7)26-6-8-5-10(25)24-12(21-8)22-11(23-24)14(18,19)20/h1-5H,6H2,(H,21,22,23).
What are the key properties of 2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 378.23 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).