ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate

C17H16N4O3S — CID 3239863

IUPACethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate
SMILESCCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C17H16N4O3S/c1-2-24-16(23)10-13(22)11-25-15-9-8-14-18-19-17(21(14)20-15)12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3
InChIKeyWWCWSLDFKQSHIN-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.41
Rot. Bonds7

About ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate

ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate (PubChem CID 3239863) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate
PubChem CID3239863
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Nameethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate
SMILESCCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1
InChIInChI=1S/C17H16N4O3S/c1-2-24-16(23)10-13(22)11-25-15-9-8-14-18-19-17(21(14)20-15)12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3
InChIKeyWWCWSLDFKQSHIN-UHFFFAOYSA-N
XLogP2.41
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate (CID 3239863) is ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate is CCOC(=O)CC(=O)CSc1ccc2nnc(-c3ccccc3)n2n1.
What is the InChIKey of ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate?
The InChIKey is WWCWSLDFKQSHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-2-24-16(23)10-13(22)11-25-15-9-8-14-18-19-17(21(14)20-15)12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate?
ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate has a molecular weight of 356.41 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]butanoate is sourced from PubChem (CID 3239863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).