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

C26H23F3N6O — CID 11156110

IUPAC2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine
SMILESCC(CNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1)c1ccccc1
InChIInChI=1S/C26H23F3N6O/c1-17(18-8-3-2-4-9-18)14-30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3
InChIKeyMARYJKFBRZVLCP-UHFFFAOYSA-N
MW492.51 g/mol
LogP5.16
Rot. Bonds8

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

2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine (PubChem CID 11156110) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is 2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine
PubChem CID11156110
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine
SMILESCC(CNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1)c1ccccc1
InChIInChI=1S/C26H23F3N6O/c1-17(18-8-3-2-4-9-18)14-30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3
InChIKeyMARYJKFBRZVLCP-UHFFFAOYSA-N
XLogP5.16
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of 2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine (CID 11156110) is 2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for 2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for 2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine is CC(CNCc1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is MARYJKFBRZVLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-17(18-8-3-2-4-9-18)14-30-15-19-10-7-11-20(31-19)16-36-24-22-13-6-5-12-21(22)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3.
What are the key properties of 2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine?
2-phenyl-N-[[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 492.51 g/mol, XLogP of 5.16, 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-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 11156110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).