3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one

C12H11N5O — CID 135447439

IUPAC3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H11N5O/c1-8-13-11-10(12(18)14-8)15-16-17(11)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14,18)
InChIKeyLHLLYOFPMYOQAO-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.87
Rot. Bonds2

About 3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one

3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135447439) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135447439
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H11N5O/c1-8-13-11-10(12(18)14-8)15-16-17(11)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14,18)
InChIKeyLHLLYOFPMYOQAO-UHFFFAOYSA-N
XLogP0.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135447439) is 3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is LHLLYOFPMYOQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-8-13-11-10(12(18)14-8)15-16-17(11)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,14,18).
What are the key properties of 3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one?
3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 241.25 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135447439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).