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

C23H19N5O4S — CID 25064302

IUPAC7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(S(C)(=O)=O)cc5)nn34)ccnc2c1
InChIInChI=1S/C23H19N5O4S/c1-31-16-5-8-18-20(13-16)24-12-11-21(18)32-14-23-26-25-22-10-9-19(27-28(22)23)15-3-6-17(7-4-15)33(2,29)30/h3-13H,14H2,1-2H3
InChIKeyVEWPGCONNPMTRU-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.33
Rot. Bonds6

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

7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline (PubChem CID 25064302) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is 7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline.

Molecular Properties

Compound Name7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
PubChem CID25064302
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Name7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(S(C)(=O)=O)cc5)nn34)ccnc2c1
InChIInChI=1S/C23H19N5O4S/c1-31-16-5-8-18-20(13-16)24-12-11-21(18)32-14-23-26-25-22-10-9-19(27-28(22)23)15-3-6-17(7-4-15)33(2,29)30/h3-13H,14H2,1-2H3
InChIKeyVEWPGCONNPMTRU-UHFFFAOYSA-N
XLogP3.33
TPSA108.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The IUPAC name of 7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline (CID 25064302) is 7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline.
What is the SMILES notation for 7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The canonical SMILES for 7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline is COc1ccc2c(OCc3nnc4ccc(-c5ccc(S(C)(=O)=O)cc5)nn34)ccnc2c1.
What is the InChIKey of 7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The InChIKey is VEWPGCONNPMTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-31-16-5-8-18-20(13-16)24-12-11-21(18)32-14-23-26-25-22-10-9-19(27-28(22)23)15-3-6-17(7-4-15)33(2,29)30/h3-13H,14H2,1-2H3.
What are the key properties of 7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline has a molecular weight of 461.50 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[6-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline is sourced from PubChem (CID 25064302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).