3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine

C20H14N6O — CID 11428175

IUPAC3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESc1ccc(-c2nnc3c4ccccc4c(OCc4ccncn4)nn23)cc1
InChIInChI=1S/C20H14N6O/c1-2-6-14(7-3-1)18-23-24-19-16-8-4-5-9-17(16)20(25-26(18)19)27-12-15-10-11-21-13-22-15/h1-11,13H,12H2
InChIKeyHOQUSTXYXSUJDG-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.31
Rot. Bonds4

About 3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine

3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 11428175) has the molecular formula C20H14N6O and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID11428175
Molecular FormulaC20H14N6O
Molecular Weight354.37 g/mol
Exact Mass354.12
IUPAC Name3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESc1ccc(-c2nnc3c4ccccc4c(OCc4ccncn4)nn23)cc1
InChIInChI=1S/C20H14N6O/c1-2-6-14(7-3-1)18-23-24-19-16-8-4-5-9-17(16)20(25-26(18)19)27-12-15-10-11-21-13-22-15/h1-11,13H,12H2
InChIKeyHOQUSTXYXSUJDG-UHFFFAOYSA-N
XLogP3.31
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine (CID 11428175) is 3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine is c1ccc(-c2nnc3c4ccccc4c(OCc4ccncn4)nn23)cc1.
What is the InChIKey of 3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is HOQUSTXYXSUJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O/c1-2-6-14(7-3-1)18-23-24-19-16-8-4-5-9-17(16)20(25-26(18)19)27-12-15-10-11-21-13-22-15/h1-11,13H,12H2.
What are the key properties of 3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine?
3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 354.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(pyrimidin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 11428175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).