2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C11H11FN4O — CID 2800797

IUPAC2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESO=c1n(-c2ccc(F)cc2)nc2n1CCCN2
InChIInChI=1S/C11H11FN4O/c12-8-2-4-9(5-3-8)16-11(17)15-7-1-6-13-10(15)14-16/h2-5H,1,6-7H2,(H,13,14)
InChIKeyHGTXOZSBUGZARS-UHFFFAOYSA-N
MW234.23 g/mol
LogP0.99
Rot. Bonds1

About 2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 2800797) has the molecular formula C11H11FN4O and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID2800797
Molecular FormulaC11H11FN4O
Molecular Weight234.23 g/mol
Exact Mass234.09
IUPAC Name2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESO=c1n(-c2ccc(F)cc2)nc2n1CCCN2
InChIInChI=1S/C11H11FN4O/c12-8-2-4-9(5-3-8)16-11(17)15-7-1-6-13-10(15)14-16/h2-5H,1,6-7H2,(H,13,14)
InChIKeyHGTXOZSBUGZARS-UHFFFAOYSA-N
XLogP0.99
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 2800797) is 2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is O=c1n(-c2ccc(F)cc2)nc2n1CCCN2.
What is the InChIKey of 2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is HGTXOZSBUGZARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O/c12-8-2-4-9(5-3-8)16-11(17)15-7-1-6-13-10(15)14-16/h2-5H,1,6-7H2,(H,13,14).
What are the key properties of 2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 234.23 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 2800797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).