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

C16H15FN6O2 — CID 3242854

IUPAC3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCC1
InChIInChI=1S/C16H15FN6O2/c17-11-3-5-12(6-4-11)23-15-14(19-20-23)16(25)22(10-18-15)9-13(24)21-7-1-2-8-21/h3-6,10H,1-2,7-9H2
InChIKeyVHIKNYNWTQLQAU-UHFFFAOYSA-N
MW342.33 g/mol
LogP0.74
Rot. Bonds3

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

3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one (PubChem CID 3242854) has the molecular formula C16H15FN6O2 and a molecular weight of 342.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
PubChem CID3242854
Molecular FormulaC16H15FN6O2
Molecular Weight342.33 g/mol
Exact Mass342.12
IUPAC Name3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one
SMILESO=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCC1
InChIInChI=1S/C16H15FN6O2/c17-11-3-5-12(6-4-11)23-15-14(19-20-23)16(25)22(10-18-15)9-13(24)21-7-1-2-8-21/h3-6,10H,1-2,7-9H2
InChIKeyVHIKNYNWTQLQAU-UHFFFAOYSA-N
XLogP0.74
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one (CID 3242854) is 3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one is O=C(Cn1cnc2c(nnn2-c2ccc(F)cc2)c1=O)N1CCCC1.
What is the InChIKey of 3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VHIKNYNWTQLQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O2/c17-11-3-5-12(6-4-11)23-15-14(19-20-23)16(25)22(10-18-15)9-13(24)21-7-1-2-8-21/h3-6,10H,1-2,7-9H2.
What are the key properties of 3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one?
3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 342.33 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-(2-oxo-2-pyrrolidin-1-ylethyl)triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 3242854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).