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

C21H15N5O — CID 11152397

IUPAC3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESc1ccc(-c2nnc3c4ccccc4c(OCc4ccncc4)nn23)cc1
InChIInChI=1S/C21H15N5O/c1-2-6-16(7-3-1)19-23-24-20-17-8-4-5-9-18(17)21(25-26(19)20)27-14-15-10-12-22-13-11-15/h1-13H,14H2
InChIKeyRGDHMJMNRYQXCW-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.92
Rot. Bonds4

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

3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine (PubChem CID 11152397) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine.

Molecular Properties

Compound Name3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine
PubChem CID11152397
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine
SMILESc1ccc(-c2nnc3c4ccccc4c(OCc4ccncc4)nn23)cc1
InChIInChI=1S/C21H15N5O/c1-2-6-16(7-3-1)19-23-24-20-17-8-4-5-9-18(17)21(25-26(19)20)27-14-15-10-12-22-13-11-15/h1-13H,14H2
InChIKeyRGDHMJMNRYQXCW-UHFFFAOYSA-N
XLogP3.92
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine?
The IUPAC name of 3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine (CID 11152397) is 3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine.
What is the SMILES notation for 3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine?
The canonical SMILES for 3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine is c1ccc(-c2nnc3c4ccccc4c(OCc4ccncc4)nn23)cc1.
What is the InChIKey of 3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine?
The InChIKey is RGDHMJMNRYQXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c1-2-6-16(7-3-1)19-23-24-20-17-8-4-5-9-18(17)21(25-26(19)20)27-14-15-10-12-22-13-11-15/h1-13H,14H2.
What are the key properties of 3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine?
3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine has a molecular weight of 353.39 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine is sourced from PubChem (CID 11152397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).