4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline

C22H16FN5O2 — CID 24864822

IUPAC4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(F)cc5)nn34)ccnc2c1
InChIInChI=1S/C22H16FN5O2/c1-29-16-6-7-17-19(12-16)24-11-10-20(17)30-13-22-26-25-21-9-8-18(27-28(21)22)14-2-4-15(23)5-3-14/h2-12H,13H2,1H3
InChIKeyHZBHYZXMLODTCA-UHFFFAOYSA-N
MW401.40 g/mol
LogP4.07
Rot. Bonds5

About 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline

4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline (PubChem CID 24864822) has the molecular formula C22H16FN5O2 and a molecular weight of 401.40 g/mol. Its IUPAC name is 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline.

Molecular Properties

Compound Name4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline
PubChem CID24864822
Molecular FormulaC22H16FN5O2
Molecular Weight401.40 g/mol
Exact Mass401.13
IUPAC Name4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(F)cc5)nn34)ccnc2c1
InChIInChI=1S/C22H16FN5O2/c1-29-16-6-7-17-19(12-16)24-11-10-20(17)30-13-22-26-25-21-9-8-18(27-28(21)22)14-2-4-15(23)5-3-14/h2-12H,13H2,1H3
InChIKeyHZBHYZXMLODTCA-UHFFFAOYSA-N
XLogP4.07
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline?
The IUPAC name of 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline (CID 24864822) is 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline.
What is the SMILES notation for 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline?
The canonical SMILES for 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline is COc1ccc2c(OCc3nnc4ccc(-c5ccc(F)cc5)nn34)ccnc2c1.
What is the InChIKey of 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline?
The InChIKey is HZBHYZXMLODTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O2/c1-29-16-6-7-17-19(12-16)24-11-10-20(17)30-13-22-26-25-21-9-8-18(27-28(21)22)14-2-4-15(23)5-3-14/h2-12H,13H2,1H3.
What are the key properties of 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline?
4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline has a molecular weight of 401.40 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]-7-methoxyquinoline is sourced from PubChem (CID 24864822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).