2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine

C26H23F3N6O — CID 11271837

About 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine

2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine (PubChem CID 11271837) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine
• PubChem CID: 11271837
• Molecular Formula: C26H23F3N6O
• Molecular Weight: 492.51 g/mol
• Exact Mass: 492.19
• IUPAC Name: 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine
• SMILES: Cc1ccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C26H23F3N6O/c1-17-9-11-18(12-10-17)13-14-30-15-19-5-4-6-20(31-19)16-36-24-22-8-3-2-7-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3
• InChIKey: AQHMVLCXVUMXCY-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 77.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.51
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine?

The IUPAC name of 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine (CID 11271837) is 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine.

What is the SMILES notation for 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine?

The canonical SMILES for 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine is Cc1ccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)cc1.

What is the InChIKey of 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine?

The InChIKey is AQHMVLCXVUMXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-17-9-11-18(12-10-17)13-14-30-15-19-5-4-6-20(31-19)16-36-24-22-8-3-2-7-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3.

What are the key properties of 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine?

2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine has a molecular weight of 492.51 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 11271837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).