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

C26H23F3N6O — CID 11271836

IUPAC2-(2-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine
SMILESCc1ccccc1CCNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIInChI=1S/C26H23F3N6O/c1-17-7-2-3-8-18(17)13-14-30-15-19-9-6-10-20(31-19)16-36-24-22-12-5-4-11-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3
InChIKeyBMOIPTISFBBKRJ-UHFFFAOYSA-N
MW492.51 g/mol
LogP4.91
Rot. Bonds8

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

2-(2-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine (PubChem CID 11271836) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-(2-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Name2-(2-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine
PubChem CID11271836
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name2-(2-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine
SMILESCc1ccccc1CCNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIInChI=1S/C26H23F3N6O/c1-17-7-2-3-8-18(17)13-14-30-15-19-9-6-10-20(31-19)16-36-24-22-12-5-4-11-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-12,30H,13-16H2,1H3
InChIKeyBMOIPTISFBBKRJ-UHFFFAOYSA-N
XLogP4.91
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 54.91
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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Related Compounds

3-Phenyl-6-(pyridin-2-ylmethoxy)-7,8,9,10-tetrahydro-[1,2,4]triazolo[3,4-a]phthalazine
CID 9798829
6-Phenyl-9-(pyridin-2-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 9821389
6-Phenyl-9-(pyrimidin-4-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11176580
9-[(3-Methyl-2-pyridinyl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11176957
6-Phenyl-9-(pyridazin-3-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11269113
6-(2-Fluorophenyl)-9-(pyridin-2-ylmethoxy)-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11452374
6-(6-Methylpyridin-2-yl)methyloxy-3-phenyl-1,2,4-triazolo[3,4-a]phthalazine
CID 11462750
9-(Isoquinolin-1-ylmethoxy)-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
CID 11464656
3-Phenyl-6-(pyridin-4-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine
CID 11152397
3-Phenyl-6-(pyrazin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine
CID 11152417
2-[(6-Phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraen-9-yl)oxymethyl]pyridine-3-carbonitrile
CID 11154057
8-Methyl-3-phenyl-6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazine
CID 11176067

Frequently Asked Questions

What is the IUPAC name of 2-(2-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-(2-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine (CID 11271836) is 2-(2-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-(2-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-(2-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine is Cc1ccccc1CCNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1.
What is the InChIKey of 2-(2-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine?
The InChIKey is BMOIPTISFBBKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-17-7-2-3-8-18(17)13-14-30-15-19-9-6-10-20(31-19)16-36-24-22-12-5-4-11-21(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-(2-methylphenyl)-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]ethanamine?
2-(2-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-(2-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 11271836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).