ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate

C23H21N5O3S — CID 40982404

IUPACethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc2ccc(-c3ccc(C)cc3)nn12
InChIInChI=1S/C23H21N5O3S/c1-3-31-22(30)17-6-4-5-7-19(17)24-21(29)14-32-23-26-25-20-13-12-18(27-28(20)23)16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3,(H,24,29)
InChIKeyPEOZWNBRMUJCGW-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.01
Rot. Bonds7

About ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate

ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 40982404) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID40982404
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Nameethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CSc1nnc2ccc(-c3ccc(C)cc3)nn12
InChIInChI=1S/C23H21N5O3S/c1-3-31-22(30)17-6-4-5-7-19(17)24-21(29)14-32-23-26-25-20-13-12-18(27-28(20)23)16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3,(H,24,29)
InChIKeyPEOZWNBRMUJCGW-UHFFFAOYSA-N
XLogP4.01
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(2,3-dimethylphenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7531416
2-[[6-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 7531375
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-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982471
N-(furan-2-yl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971528
ethyl 2-[[2-[[4-methyl-5-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 53127809
ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 8543081
ethyl 2-[[2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 7590630
ethyl 2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3170273
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982622

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate (CID 40982404) is ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CSc1nnc2ccc(-c3ccc(C)cc3)nn12.
What is the InChIKey of ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is PEOZWNBRMUJCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-3-31-22(30)17-6-4-5-7-19(17)24-21(29)14-32-23-26-25-20-13-12-18(27-28(20)23)16-10-8-15(2)9-11-16/h4-13H,3,14H2,1-2H3,(H,24,29).
What are the key properties of ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 447.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 40982404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).