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

C17H17FN4O2S — CID 86701046

IUPACethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1ccc2nnc(-c3ccccc3F)n2n1
InChIInChI=1S/C17H17FN4O2S/c1-3-13(17(23)24-4-2)25-15-10-9-14-19-20-16(22(14)21-15)11-7-5-6-8-12(11)18/h5-10,13H,3-4H2,1-2H3
InChIKeyITYBGCSBPBONRZ-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.36
Rot. Bonds6

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

ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (PubChem CID 86701046) has the molecular formula C17H17FN4O2S and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
PubChem CID86701046
Molecular FormulaC17H17FN4O2S
Molecular Weight360.41 g/mol
Exact Mass360.11
IUPAC Nameethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1ccc2nnc(-c3ccccc3F)n2n1
InChIInChI=1S/C17H17FN4O2S/c1-3-13(17(23)24-4-2)25-15-10-9-14-19-20-16(22(14)21-15)11-7-5-6-8-12(11)18/h5-10,13H,3-4H2,1-2H3
InChIKeyITYBGCSBPBONRZ-UHFFFAOYSA-N
XLogP3.36
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7081018
2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]-3-methylpentanamide
CID 133443774
(2R)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7099213
ethyl 2-[[3-[2-[(4-methylbenzoyl)amino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 18562925
ethyl (2R)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7117913
ethyl (2R)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 40773980
(2S)-2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]butan-1-ol
CID 133434777
ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7118276
(2R)-2-[[3-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7111834
ethyl 2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]propanoate
CID 16798826
[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl] pyrrolidine-1-carbodithioate
CID 133424878
6-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133426988

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate (CID 86701046) is ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is CCOC(=O)C(CC)Sc1ccc2nnc(-c3ccccc3F)n2n1.
What is the InChIKey of ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
The InChIKey is ITYBGCSBPBONRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2S/c1-3-13(17(23)24-4-2)25-15-10-9-14-19-20-16(22(14)21-15)11-7-5-6-8-12(11)18/h5-10,13H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate?
ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate has a molecular weight of 360.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate is sourced from PubChem (CID 86701046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).