2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C13H10N4O2 — CID 56724937

IUPAC2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESO=C(Cn1nc2ncccn2c1=O)c1ccccc1
InChIInChI=1S/C13H10N4O2/c18-11(10-5-2-1-3-6-10)9-17-13(19)16-8-4-7-14-12(16)15-17/h1-8H,9H2
InChIKeyPRUPJZPAPAXZCJ-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.77
Rot. Bonds3

About 2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 56724937) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID56724937
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESO=C(Cn1nc2ncccn2c1=O)c1ccccc1
InChIInChI=1S/C13H10N4O2/c18-11(10-5-2-1-3-6-10)9-17-13(19)16-8-4-7-14-12(16)15-17/h1-8H,9H2
InChIKeyPRUPJZPAPAXZCJ-UHFFFAOYSA-N
XLogP0.77
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 56724937) is 2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is O=C(Cn1nc2ncccn2c1=O)c1ccccc1.
What is the InChIKey of 2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is PRUPJZPAPAXZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c18-11(10-5-2-1-3-6-10)9-17-13(19)16-8-4-7-14-12(16)15-17/h1-8H,9H2.
What are the key properties of 2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 254.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenacyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 56724937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).