2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C13H9F3N4O — CID 56724934

IUPAC2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESO=c1n(Cc2cccc(C(F)(F)F)c2)nc2ncccn12
InChIInChI=1S/C13H9F3N4O/c14-13(15,16)10-4-1-3-9(7-10)8-20-12(21)19-6-2-5-17-11(19)18-20/h1-7H,8H2
InChIKeyRCECABPRWGNJDQ-UHFFFAOYSA-N
MW294.24 g/mol
LogP1.96
Rot. Bonds2

About 2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 56724934) has the molecular formula C13H9F3N4O and a molecular weight of 294.24 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID56724934
Molecular FormulaC13H9F3N4O
Molecular Weight294.24 g/mol
Exact Mass294.07
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESO=c1n(Cc2cccc(C(F)(F)F)c2)nc2ncccn12
InChIInChI=1S/C13H9F3N4O/c14-13(15,16)10-4-1-3-9(7-10)8-20-12(21)19-6-2-5-17-11(19)18-20/h1-7H,8H2
InChIKeyRCECABPRWGNJDQ-UHFFFAOYSA-N
XLogP1.96
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 56724934) is 2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is O=c1n(Cc2cccc(C(F)(F)F)c2)nc2ncccn12.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is RCECABPRWGNJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4O/c14-13(15,16)10-4-1-3-9(7-10)8-20-12(21)19-6-2-5-17-11(19)18-20/h1-7H,8H2.
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 294.24 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 56724934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).