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

C12H9ClN4O — CID 58447996

IUPAC5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C12H9ClN4O/c13-7-9-6-10(18)17-12(14-9)15-11(16-17)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15,16)
InChIKeyWZIPDUUXDBOGQV-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.82
Rot. Bonds2

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

5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58447996) has the molecular formula C12H9ClN4O and a molecular weight of 260.68 g/mol. Its IUPAC name is 5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58447996
Molecular FormulaC12H9ClN4O
Molecular Weight260.68 g/mol
Exact Mass260.05
IUPAC Name5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CCl)nc2nc(-c3ccccc3)[nH]n12
InChIInChI=1S/C12H9ClN4O/c13-7-9-6-10(18)17-12(14-9)15-11(16-17)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15,16)
InChIKeyWZIPDUUXDBOGQV-UHFFFAOYSA-N
XLogP1.82
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58447996) is 5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CCl)nc2nc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WZIPDUUXDBOGQV-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/h1-6H,7H2,(H,14,15,16).
What are the key properties of 5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 260.68 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58447996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).