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

C23H16F3N5O2 — CID 25064074

IUPAC7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(C(F)(F)F)cc5)nn34)ccnc2c1
InChIInChI=1S/C23H16F3N5O2/c1-32-16-6-7-17-19(12-16)27-11-10-20(17)33-13-22-29-28-21-9-8-18(30-31(21)22)14-2-4-15(5-3-14)23(24,25)26/h2-12H,13H2,1H3
InChIKeyXQHSCTNKQYOIIC-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.95
Rot. Bonds5

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

7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline (PubChem CID 25064074) has the molecular formula C23H16F3N5O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is 7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline.

Molecular Properties

Compound Name7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
PubChem CID25064074
Molecular FormulaC23H16F3N5O2
Molecular Weight451.41 g/mol
Exact Mass451.13
IUPAC Name7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(C(F)(F)F)cc5)nn34)ccnc2c1
InChIInChI=1S/C23H16F3N5O2/c1-32-16-6-7-17-19(12-16)27-11-10-20(17)33-13-22-29-28-21-9-8-18(30-31(21)22)14-2-4-15(5-3-14)23(24,25)26/h2-12H,13H2,1H3
InChIKeyXQHSCTNKQYOIIC-UHFFFAOYSA-N
XLogP4.95
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The IUPAC name of 7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline (CID 25064074) is 7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline.
What is the SMILES notation for 7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The canonical SMILES for 7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline is COc1ccc2c(OCc3nnc4ccc(-c5ccc(C(F)(F)F)cc5)nn34)ccnc2c1.
What is the InChIKey of 7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The InChIKey is XQHSCTNKQYOIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2/c1-32-16-6-7-17-19(12-16)27-11-10-20(17)33-13-22-29-28-21-9-8-18(30-31(21)22)14-2-4-15(5-3-14)23(24,25)26/h2-12H,13H2,1H3.
What are the key properties of 7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
7-methoxy-4-[[6-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline has a molecular weight of 451.41 g/mol, XLogP of 4.95, 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-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline is sourced from PubChem (CID 25064074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).