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

C12H9ClN4O — CID 125355994

IUPAC5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=C1CC(CCl)=Nc2nc(-c3ccccc3)nn21
InChIInChI=1S/C12H9ClN4O/c13-7-9-6-10(18)17-12(14-9)15-11(16-17)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyATYMXAQJHDLESM-UHFFFAOYSA-N
MW260.68 g/mol
LogP2.30
Rot. Bonds2

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

5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 125355994) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID125355994
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=C1CC(CCl)=Nc2nc(-c3ccccc3)nn21
InChIInChI=1S/C12H9ClN4O/c13-7-9-6-10(18)17-12(14-9)15-11(16-17)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyATYMXAQJHDLESM-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 125355994) is 5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=C1CC(CCl)=Nc2nc(-c3ccccc3)nn21.
What is the InChIKey of 5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is ATYMXAQJHDLESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O/c13-7-9-6-10(18)17-12(14-9)15-11(16-17)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 260.68 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 125355994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).