6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C12H9ClN4O — CID 129012075

IUPAC6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=C1C(Cc2ccccc2)C(Cl)=Nc2ncnn21
InChIInChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7,9H,6H2
InChIKeyQLNLCXFYENLUMQ-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.06
Rot. Bonds2

About 6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 129012075) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID129012075
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=C1C(Cc2ccccc2)C(Cl)=Nc2ncnn21
InChIInChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7,9H,6H2
InChIKeyQLNLCXFYENLUMQ-UHFFFAOYSA-N
XLogP2.06
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 129012075) is 6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=C1C(Cc2ccccc2)C(Cl)=Nc2ncnn21.
What is the InChIKey of 6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QLNLCXFYENLUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7,9H,6H2.
What are the key properties of 6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 260.68 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-chloro-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 129012075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).