ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate

C17H15FN4O3S — CID 3244831

IUPACethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C17H15FN4O3S/c1-2-25-16(24)9-13(23)10-26-15-7-6-14-19-20-17(22(14)21-15)11-4-3-5-12(18)8-11/h3-8H,2,9-10H2,1H3
InChIKeyKUZFWFIXMFVJTM-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.54
Rot. Bonds7

About ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate

ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate (PubChem CID 3244831) has the molecular formula C17H15FN4O3S and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate
PubChem CID3244831
Molecular FormulaC17H15FN4O3S
Molecular Weight374.40 g/mol
Exact Mass374.08
IUPAC Nameethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C17H15FN4O3S/c1-2-25-16(24)9-13(23)10-26-15-7-6-14-19-20-17(22(14)21-15)11-4-3-5-12(18)8-11/h3-8H,2,9-10H2,1H3
InChIKeyKUZFWFIXMFVJTM-UHFFFAOYSA-N
XLogP2.54
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.54
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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Related Compounds

3-Oxo-2-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)thio]butanoic acid ethyl ester
CID 2815914
6-(Ethylthio)-3-(3-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 3237709
6-(Ethylthio)-3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 3238673
Ethyl 3-oxo-4-[(3-phenyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio]butanoate
CID 3239863
3-(3-Fluorophenyl)-6-(methylthio)[1,2,4]triazolo[4,3-b]pyridazine
CID 3240544
Ethyl 2-{[3-(4-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}propanoate
CID 3244197
2-[[3-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
CID 5309980
2-[[3-(4-Methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
CID 5310097
Methyl 2-((3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)propanoate
CID 5310249
Ethyl 2-[[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]acetate
CID 7117984
Ethyl 2-((3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetate
CID 2727434
2-{[3-(4-Fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}butanoic acid
CID 3239288

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate (CID 3244831) is ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1ccc2nnc(-c3cccc(F)c3)n2n1.
What is the InChIKey of ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is KUZFWFIXMFVJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O3S/c1-2-25-16(24)9-13(23)10-26-15-7-6-14-19-20-17(22(14)21-15)11-4-3-5-12(18)8-11/h3-8H,2,9-10H2,1H3.
What are the key properties of ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate?
ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 374.40 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 3244831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).