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

C21H17N5O2S — CID 25065754

IUPAC7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(C)s5)nn34)ccnc2c1
InChIInChI=1S/C21H17N5O2S/c1-13-3-7-19(29-13)16-6-8-20-23-24-21(26(20)25-16)12-28-18-9-10-22-17-11-14(27-2)4-5-15(17)18/h3-11H,12H2,1-2H3
InChIKeyPRSMTNIEWQDCFH-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.30
Rot. Bonds5

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

7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline (PubChem CID 25065754) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is 7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline.

Molecular Properties

Compound Name7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
PubChem CID25065754
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5ccc(C)s5)nn34)ccnc2c1
InChIInChI=1S/C21H17N5O2S/c1-13-3-7-19(29-13)16-6-8-20-23-24-21(26(20)25-16)12-28-18-9-10-22-17-11-14(27-2)4-5-15(17)18/h3-11H,12H2,1-2H3
InChIKeyPRSMTNIEWQDCFH-UHFFFAOYSA-N
XLogP4.30
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The IUPAC name of 7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline (CID 25065754) is 7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline.
What is the SMILES notation for 7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The canonical SMILES for 7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline is COc1ccc2c(OCc3nnc4ccc(-c5ccc(C)s5)nn34)ccnc2c1.
What is the InChIKey of 7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
The InChIKey is PRSMTNIEWQDCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-13-3-7-19(29-13)16-6-8-20-23-24-21(26(20)25-16)12-28-18-9-10-22-17-11-14(27-2)4-5-15(17)18/h3-11H,12H2,1-2H3.
What are the key properties of 7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline?
7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline has a molecular weight of 403.47 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methoxy]quinoline is sourced from PubChem (CID 25065754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).