3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one

C16H14F2N6O2 — CID 7476284

IUPAC3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2F)c1=O)N1CCCC1
InChIInChI=1S/C16H14F2N6O2/c17-10-3-4-12(11(18)7-10)24-15-14(20-21-24)16(26)23(9-19-15)8-13(25)22-5-1-2-6-22/h3-4,7,9H,1-2,5-6,8H2
InChIKeyNTFOGDWMMBBMIL-UHFFFAOYSA-N
MW360.32 g/mol
LogP0.88
Rot. Bonds3

About 3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one

3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 7476284) has the molecular formula C16H14F2N6O2 and a molecular weight of 360.32 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID7476284
Molecular FormulaC16H14F2N6O2
Molecular Weight360.32 g/mol
Exact Mass360.11
IUPAC Name3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2F)c1=O)N1CCCC1
InChIInChI=1S/C16H14F2N6O2/c17-10-3-4-12(11(18)7-10)24-15-14(20-21-24)16(26)23(9-19-15)8-13(25)22-5-1-2-6-22/h3-4,7,9H,1-2,5-6,8H2
InChIKeyNTFOGDWMMBBMIL-UHFFFAOYSA-N
XLogP0.88
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one (CID 7476284) is 3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2F)c1=O)N1CCCC1.
What is the InChIKey of 3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NTFOGDWMMBBMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O2/c17-10-3-4-12(11(18)7-10)24-15-14(20-21-24)16(26)23(9-19-15)8-13(25)22-5-1-2-6-22/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 360.32 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 7476284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).