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

C21H18N6O3S — CID 40982792

IUPACethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1
InChIInChI=1S/C21H18N6O3S/c1-2-30-20(29)14-6-8-15(9-7-14)23-19(28)13-31-21-25-24-18-11-10-17(26-27(18)21)16-5-3-4-12-22-16/h3-12H,2,13H2,1H3,(H,23,28)
InChIKeyZAGHRZWRKFZPSD-UHFFFAOYSA-N
MW434.48 g/mol
LogP3.09
Rot. Bonds7

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

ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 40982792) has the molecular formula C21H18N6O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID40982792
Molecular FormulaC21H18N6O3S
Molecular Weight434.48 g/mol
Exact Mass434.12
IUPAC Nameethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1
InChIInChI=1S/C21H18N6O3S/c1-2-30-20(29)14-6-8-15(9-7-14)23-19(28)13-31-21-25-24-18-11-10-17(26-27(18)21)16-5-3-4-12-22-16/h3-12H,2,13H2,1H3,(H,23,28)
InChIKeyZAGHRZWRKFZPSD-UHFFFAOYSA-N
XLogP3.09
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

N-(4-ethoxyphenyl)-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531943
N-(4-ethylphenyl)-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531931
N-(5-chloro-2-methoxyphenyl)-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 18572292
ethyl 4-[[2-[(5-ethyl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 19716857
ethyl 2-[[2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetyl]amino]benzoate
CID 40982404
N-(4-ethylphenyl)-2-[(6-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7217742
N-(4-acetamidophenyl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 18572241
2-[(4-amino-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7579777
ethyl 4-[[2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 19731862
N-(4-chlorophenyl)-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531190
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
N-(4-acetylphenyl)-2-[[6-(furan-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 7217589

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate (CID 40982792) is ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc3ccc(-c4ccccn4)nn23)cc1.
What is the InChIKey of ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is ZAGHRZWRKFZPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3S/c1-2-30-20(29)14-6-8-15(9-7-14)23-19(28)13-31-21-25-24-18-11-10-17(26-27(18)21)16-5-3-4-12-22-16/h3-12H,2,13H2,1H3,(H,23,28).
What are the key properties of ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 434.48 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 40982792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).