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

C22H21N5O2S — CID 7531375

IUPAC2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCOc1ccc(-c2ccc3nnc(SCC(=O)Nc4ccccc4C)n3n2)cc1
InChIInChI=1S/C22H21N5O2S/c1-3-29-17-10-8-16(9-11-17)19-12-13-20-24-25-22(27(20)26-19)30-14-21(28)23-18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3,(H,23,28)
InChIKeyJXYVXBCFKHWFIT-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.23
Rot. Bonds7

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

2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (PubChem CID 7531375) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
PubChem CID7531375
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
SMILESCCOc1ccc(-c2ccc3nnc(SCC(=O)Nc4ccccc4C)n3n2)cc1
InChIInChI=1S/C22H21N5O2S/c1-3-29-17-10-8-16(9-11-17)19-12-13-20-24-25-22(27(20)26-19)30-14-21(28)23-18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3,(H,23,28)
InChIKeyJXYVXBCFKHWFIT-UHFFFAOYSA-N
XLogP4.23
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-dimethylphenyl)-2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982343
N-(2,3-dimethylphenyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982019
N-(2,3-dimethylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531416
ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40982404
N-(4-ethoxyphenyl)-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531943
2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7531392
2-[[6-(1,3-benzodioxol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 40982702
2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982471
2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7531311
6-(4-ethoxyphenyl)-3-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217459
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982622
N-(furan-2-yl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971521

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide (CID 7531375) is 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is CCOc1ccc(-c2ccc3nnc(SCC(=O)Nc4ccccc4C)n3n2)cc1.
What is the InChIKey of 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
The InChIKey is JXYVXBCFKHWFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-3-29-17-10-8-16(9-11-17)19-12-13-20-24-25-22(27(20)26-19)30-14-21(28)23-18-7-5-4-6-15(18)2/h4-13H,3,14H2,1-2H3,(H,23,28).
What are the key properties of 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide?
2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide has a molecular weight of 419.51 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 7531375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).