2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine

C24H22N6O — CID 11235249

IUPAC2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine
SMILESc1ccc(CCNCc2cccc(COc3nn4cnnc4c4ccccc34)n2)cc1
InChIInChI=1S/C24H22N6O/c1-2-7-18(8-3-1)13-14-25-15-19-9-6-10-20(27-19)16-31-24-22-12-5-4-11-21(22)23-28-26-17-30(23)29-24/h1-12,17,25H,13-16H2
InChIKeyBIJSBGFZBOFOLQ-UHFFFAOYSA-N
MW410.48 g/mol
LogP3.58
Rot. Bonds8

About 2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine

2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine (PubChem CID 11235249) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine
PubChem CID11235249
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine
SMILESc1ccc(CCNCc2cccc(COc3nn4cnnc4c4ccccc34)n2)cc1
InChIInChI=1S/C24H22N6O/c1-2-7-18(8-3-1)13-14-25-15-19-9-6-10-20(27-19)16-31-24-22-12-5-4-11-21(22)23-28-26-17-30(23)29-24/h1-12,17,25H,13-16H2
InChIKeyBIJSBGFZBOFOLQ-UHFFFAOYSA-N
XLogP3.58
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine?
The IUPAC name of 2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine (CID 11235249) is 2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine.
What is the SMILES notation for 2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine?
The canonical SMILES for 2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine is c1ccc(CCNCc2cccc(COc3nn4cnnc4c4ccccc34)n2)cc1.
What is the InChIKey of 2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine?
The InChIKey is BIJSBGFZBOFOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O/c1-2-7-18(8-3-1)13-14-25-15-19-9-6-10-20(27-19)16-31-24-22-12-5-4-11-21(22)23-28-26-17-30(23)29-24/h1-12,17,25H,13-16H2.
What are the key properties of 2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine?
2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine has a molecular weight of 410.48 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[[6-([1,2,4]triazolo[3,4-a]phthalazin-6-yloxymethyl)-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 11235249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).