7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline

C22H14F3N5O2 — CID 24824705

IUPAC7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIInChI=1S/C22H14F3N5O2/c1-31-13-2-3-14-18(10-13)26-7-6-19(14)32-11-21-28-27-20-5-4-17(29-30(20)21)12-8-15(23)22(25)16(24)9-12/h2-10H,11H2,1H3
InChIKeyMLHUEVZLHPFKKC-UHFFFAOYSA-N
MW437.38 g/mol
LogP4.34
Rot. Bonds5

About 7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline

7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline (PubChem CID 24824705) has the molecular formula C22H14F3N5O2 and a molecular weight of 437.38 g/mol. Its IUPAC name is 7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline.

Molecular Properties

Compound Name7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
PubChem CID24824705
Molecular FormulaC22H14F3N5O2
Molecular Weight437.38 g/mol
Exact Mass437.11
IUPAC Name7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
InChIInChI=1S/C22H14F3N5O2/c1-31-13-2-3-14-18(10-13)26-7-6-19(14)32-11-21-28-27-20-5-4-17(29-30(20)21)12-8-15(23)22(25)16(24)9-12/h2-10H,11H2,1H3
InChIKeyMLHUEVZLHPFKKC-UHFFFAOYSA-N
XLogP4.34
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The IUPAC name of 7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline (CID 24824705) is 7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline.
What is the SMILES notation for 7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The canonical SMILES for 7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline is COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1.
What is the InChIKey of 7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The InChIKey is MLHUEVZLHPFKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N5O2/c1-31-13-2-3-14-18(10-13)26-7-6-19(14)32-11-21-28-27-20-5-4-17(29-30(20)21)12-8-15(23)22(25)16(24)9-12/h2-10H,11H2,1H3.
What are the key properties of 7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline has a molecular weight of 437.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[6-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline is sourced from PubChem (CID 24824705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).