7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C11H9ClN4O — CID 2933326

IUPAC7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1CC(c2ccc(Cl)cc2)n2ncnc2N1
InChIInChI=1S/C11H9ClN4O/c12-8-3-1-7(2-4-8)9-5-10(17)15-11-13-6-14-16(9)11/h1-4,6,9H,5H2,(H,13,14,15,17)
InChIKeyIIOUPVTUZAYDRW-UHFFFAOYSA-N
MW248.67 g/mol
LogP1.86
Rot. Bonds1

About 7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 2933326) has the molecular formula C11H9ClN4O and a molecular weight of 248.67 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID2933326
Molecular FormulaC11H9ClN4O
Molecular Weight248.67 g/mol
Exact Mass248.05
IUPAC Name7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESO=C1CC(c2ccc(Cl)cc2)n2ncnc2N1
InChIInChI=1S/C11H9ClN4O/c12-8-3-1-7(2-4-8)9-5-10(17)15-11-13-6-14-16(9)11/h1-4,6,9H,5H2,(H,13,14,15,17)
InChIKeyIIOUPVTUZAYDRW-UHFFFAOYSA-N
XLogP1.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of 7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 2933326) is 7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for 7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for 7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is O=C1CC(c2ccc(Cl)cc2)n2ncnc2N1.
What is the InChIKey of 7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is IIOUPVTUZAYDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O/c12-8-3-1-7(2-4-8)9-5-10(17)15-11-13-6-14-16(9)11/h1-4,6,9H,5H2,(H,13,14,15,17).
What are the key properties of 7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 248.67 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 2933326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).