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

C16H15FN4O2S — CID 3244197

IUPACethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C16H15FN4O2S/c1-3-23-16(22)10(2)24-14-9-8-13-18-19-15(21(13)20-14)11-4-6-12(17)7-5-11/h4-10H,3H2,1-2H3
InChIKeyPROZBWKVZUYZCB-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.97
Rot. Bonds5

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

ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate (PubChem CID 3244197) has the molecular formula C16H15FN4O2S and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
PubChem CID3244197
Molecular FormulaC16H15FN4O2S
Molecular Weight346.39 g/mol
Exact Mass346.09
IUPAC Nameethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C16H15FN4O2S/c1-3-23-16(22)10(2)24-14-9-8-13-18-19-15(21(13)20-14)11-4-6-12(17)7-5-11/h4-10H,3H2,1-2H3
InChIKeyPROZBWKVZUYZCB-UHFFFAOYSA-N
XLogP2.97
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate with MolForge

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Related Compounds

3-Phenyl-6-[3-(trifluoromethyl)phenyl]sulfanyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 2727432
Ethyl 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
CID 5310195
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 4-{[3-(3-fluorophenyl)[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio}-3-oxobutanoate
CID 3244831
2-[[3-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
CID 5309980
Ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetate
CID 5310070
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate (CID 3244197) is ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The InChIKey is PROZBWKVZUYZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O2S/c1-3-23-16(22)10(2)24-14-9-8-13-18-19-15(21(13)20-14)11-4-6-12(17)7-5-11/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate has a molecular weight of 346.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate is sourced from PubChem (CID 3244197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).