3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one

C13H13N5O — CID 10634752

IUPAC3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one
SMILESCc1nn(C)c2c(=O)n(Cc3ccccc3)nnc12
InChIInChI=1S/C13H13N5O/c1-9-11-12(17(2)15-9)13(19)18(16-14-11)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyPJAUIMXJIQEJNC-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.88
Rot. Bonds2

About 3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one

3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one (PubChem CID 10634752) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one.

Molecular Properties

Compound Name3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one
PubChem CID10634752
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one
SMILESCc1nn(C)c2c(=O)n(Cc3ccccc3)nnc12
InChIInChI=1S/C13H13N5O/c1-9-11-12(17(2)15-9)13(19)18(16-14-11)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
InChIKeyPJAUIMXJIQEJNC-UHFFFAOYSA-N
XLogP0.88
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one?
The IUPAC name of 3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one (CID 10634752) is 3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one.
What is the SMILES notation for 3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one?
The canonical SMILES for 3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one is Cc1nn(C)c2c(=O)n(Cc3ccccc3)nnc12.
What is the InChIKey of 3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one?
The InChIKey is PJAUIMXJIQEJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O/c1-9-11-12(17(2)15-9)13(19)18(16-14-11)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3.
What are the key properties of 3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one?
3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one has a molecular weight of 255.28 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5,7-dimethylpyrazolo[4,5-d]triazin-4-one is sourced from PubChem (CID 10634752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).