3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole

C19H11F3N6O2 — CID 18361722

IUPAC3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESFC(F)(F)c1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIInChI=1S/C19H11F3N6O2/c20-19(21,22)15-9-14(27-30-15)17-25-24-16-12-6-1-2-7-13(12)18(26-28(16)17)29-10-11-5-3-4-8-23-11/h1-9H,10H2
InChIKeyLIMPSQTUCZSIFU-UHFFFAOYSA-N
MW412.33 g/mol
LogP3.93
Rot. Bonds4

About 3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole

3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole (PubChem CID 18361722) has the molecular formula C19H11F3N6O2 and a molecular weight of 412.33 g/mol. Its IUPAC name is 3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole
PubChem CID18361722
Molecular FormulaC19H11F3N6O2
Molecular Weight412.33 g/mol
Exact Mass412.09
IUPAC Name3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole
SMILESFC(F)(F)c1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIInChI=1S/C19H11F3N6O2/c20-19(21,22)15-9-14(27-30-15)17-25-24-16-12-6-1-2-7-13(12)18(26-28(16)17)29-10-11-5-3-4-8-23-11/h1-9H,10H2
InChIKeyLIMPSQTUCZSIFU-UHFFFAOYSA-N
XLogP3.93
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole (CID 18361722) is 3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole is FC(F)(F)c1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1.
What is the InChIKey of 3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole?
The InChIKey is LIMPSQTUCZSIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N6O2/c20-19(21,22)15-9-14(27-30-15)17-25-24-16-12-6-1-2-7-13(12)18(26-28(16)17)29-10-11-5-3-4-8-23-11/h1-9H,10H2.
What are the key properties of 3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole?
3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole has a molecular weight of 412.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-5-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 18361722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).