N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

C20H15F2N5O2S — CID 18572276

IUPACN-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2ccc3nnc(SCC(=O)Nc4ccc(F)cc4F)n3n2)c1
InChIInChI=1S/C20H15F2N5O2S/c1-29-14-4-2-3-12(9-14)16-7-8-18-24-25-20(27(18)26-16)30-11-19(28)23-17-6-5-13(21)10-15(17)22/h2-10H,11H2,1H3,(H,23,28)
InChIKeyWEERQBLUHZXMCJ-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.81
Rot. Bonds6

About N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide

N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (PubChem CID 18572276) has the molecular formula C20H15F2N5O2S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
PubChem CID18572276
Molecular FormulaC20H15F2N5O2S
Molecular Weight427.44 g/mol
Exact Mass427.09
IUPAC NameN-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2ccc3nnc(SCC(=O)Nc4ccc(F)cc4F)n3n2)c1
InChIInChI=1S/C20H15F2N5O2S/c1-29-14-4-2-3-12(9-14)16-7-8-18-24-25-20(27(18)26-16)30-11-19(28)23-17-6-5-13(21)10-15(17)22/h2-10H,11H2,1H3,(H,23,28)
InChIKeyWEERQBLUHZXMCJ-UHFFFAOYSA-N
XLogP3.81
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7531690
3-[(4-fluorophenyl)methylsulfanyl]-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531680
N-(1,3-benzodioxol-5-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 26842585
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971540
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7531636
N-(2,4-difluorophenyl)-2-(3-methoxyphenyl)sulfanylacetamide
CID 35040661
3-benzylsulfanyl-6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7531675
N-(2,5-dimethoxyphenyl)-2-[[6-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982432
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7531311
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 40982207
N-(2-fluorophenyl)-2-[6-(3-methoxyphenyl)pyridazin-3-yl]sulfanylacetamide
CID 7502862
N-(5-chloro-2-methoxyphenyl)-2-[[6-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40981955

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide (CID 18572276) is N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is COc1cccc(-c2ccc3nnc(SCC(=O)Nc4ccc(F)cc4F)n3n2)c1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
The InChIKey is WEERQBLUHZXMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O2S/c1-29-14-4-2-3-12(9-14)16-7-8-18-24-25-20(27(18)26-16)30-11-19(28)23-17-6-5-13(21)10-15(17)22/h2-10H,11H2,1H3,(H,23,28).
What are the key properties of N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide?
N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide has a molecular weight of 427.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[[6-(3-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 18572276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).