2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

C21H17FN4O3S — CID 18572207

IUPAC2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCOc1ccc(-c2ccc3nnc(SCC(=O)c4ccc(F)cc4)n3n2)cc1OC
InChIInChI=1S/C21H17FN4O3S/c1-28-18-9-5-14(11-19(18)29-2)16-8-10-20-23-24-21(26(20)25-16)30-12-17(27)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3
InChIKeyMOPOABYBFSDKHK-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.92
Rot. Bonds7

About 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone

2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (PubChem CID 18572207) has the molecular formula C21H17FN4O3S and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
PubChem CID18572207
Molecular FormulaC21H17FN4O3S
Molecular Weight424.46 g/mol
Exact Mass424.10
IUPAC Name2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
SMILESCOc1ccc(-c2ccc3nnc(SCC(=O)c4ccc(F)cc4)n3n2)cc1OC
InChIInChI=1S/C21H17FN4O3S/c1-28-18-9-5-14(11-19(18)29-2)16-8-10-20-23-24-21(26(20)25-16)30-12-17(27)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3
InChIKeyMOPOABYBFSDKHK-UHFFFAOYSA-N
XLogP3.92
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-methoxyphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 7531469
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 40982205
N-cyclopentyl-2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531282
1-(4-methoxyphenyl)-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]ethanone
CID 16821206
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7531636
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40982207
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 40982187
N-(5-chloro-2-methoxyphenyl)-2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40981955
2-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40982698
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7531645
2-[[4-ethyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 1178615
3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531680

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone (CID 18572207) is 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is COc1ccc(-c2ccc3nnc(SCC(=O)c4ccc(F)cc4)n3n2)cc1OC.
What is the InChIKey of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
The InChIKey is MOPOABYBFSDKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3S/c1-28-18-9-5-14(11-19(18)29-2)16-8-10-20-23-24-21(26(20)25-16)30-12-17(27)13-3-6-15(22)7-4-13/h3-11H,12H2,1-2H3.
What are the key properties of 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone?
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone has a molecular weight of 424.46 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 18572207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).