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

C13H12N4O — CID 17079248

IUPAC5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(Cc3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C13H12N4O/c1-9-14-13-15-11(8-12(18)17(13)16-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,14,15,16)
InChIKeyOKIQYDFIVFUYJH-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.32
Rot. Bonds2

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

5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 17079248) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID17079248
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(Cc3ccccc3)cc(=O)n2[nH]1
InChIInChI=1S/C13H12N4O/c1-9-14-13-15-11(8-12(18)17(13)16-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,14,15,16)
InChIKeyOKIQYDFIVFUYJH-UHFFFAOYSA-N
XLogP1.32
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 17079248) is 5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(Cc3ccccc3)cc(=O)n2[nH]1.
What is the InChIKey of 5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OKIQYDFIVFUYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c1-9-14-13-15-11(8-12(18)17(13)16-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,14,15,16).
What are the key properties of 5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 240.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 17079248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).