5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole

C20H16N6O2S — CID 24865175

IUPAC5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1
InChIInChI=1S/C20H16N6O2S/c1-12-9-18(29-25-12)15-5-6-19-22-23-20(26(19)24-15)11-28-17-7-8-21-16-10-13(27-2)3-4-14(16)17/h3-10H,11H2,1-2H3
InChIKeyDQDNVYJAOVRUOQ-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.69
Rot. Bonds5

About 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole

5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole (PubChem CID 24865175) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole.

Molecular Properties

Compound Name5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole
PubChem CID24865175
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole
SMILESCOc1ccc2c(OCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1
InChIInChI=1S/C20H16N6O2S/c1-12-9-18(29-25-12)15-5-6-19-22-23-20(26(19)24-15)11-28-17-7-8-21-16-10-13(27-2)3-4-14(16)17/h3-10H,11H2,1-2H3
InChIKeyDQDNVYJAOVRUOQ-UHFFFAOYSA-N
XLogP3.69
TPSA87.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole?
The IUPAC name of 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole (CID 24865175) is 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole.
What is the SMILES notation for 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole?
The canonical SMILES for 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole is COc1ccc2c(OCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1.
What is the InChIKey of 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole?
The InChIKey is DQDNVYJAOVRUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c1-12-9-18(29-25-12)15-5-6-19-22-23-20(26(19)24-15)11-28-17-7-8-21-16-10-13(27-2)3-4-14(16)17/h3-10H,11H2,1-2H3.
What are the key properties of 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole?
5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole has a molecular weight of 404.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3-methyl-1,2-thiazole is sourced from PubChem (CID 24865175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).