5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C14H12N4O2 — CID 137265242

IUPAC5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(CC(=O)c3ccccc3)n12
InChIInChI=1S/C14H12N4O2/c1-9-7-13(20)15-14-17-16-12(18(9)14)8-11(19)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,17,20)
InChIKeySOKLHHTWZRWICV-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.15
Rot. Bonds3

About 5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 137265242) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID137265242
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCc1cc(=O)[nH]c2nnc(CC(=O)c3ccccc3)n12
InChIInChI=1S/C14H12N4O2/c1-9-7-13(20)15-14-17-16-12(18(9)14)8-11(19)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,17,20)
InChIKeySOKLHHTWZRWICV-UHFFFAOYSA-N
XLogP1.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 137265242) is 5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is Cc1cc(=O)[nH]c2nnc(CC(=O)c3ccccc3)n12.
What is the InChIKey of 5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is SOKLHHTWZRWICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-7-13(20)15-14-17-16-12(18(9)14)8-11(19)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,17,20).
What are the key properties of 5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 268.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenacyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 137265242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).