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

C15H13FN4O2S — CID 5310249

IUPACmethyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C15H13FN4O2S/c1-9(15(21)22-2)23-13-7-6-12-17-18-14(20(12)19-13)10-4-3-5-11(16)8-10/h3-9H,1-2H3
InChIKeyWFNJSUNWWNMMOQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.58
Rot. Bonds4

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

methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate (PubChem CID 5310249) has the molecular formula C15H13FN4O2S and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
PubChem CID5310249
Molecular FormulaC15H13FN4O2S
Molecular Weight332.36 g/mol
Exact Mass332.07
IUPAC Namemethyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1ccc2nnc(-c3cccc(F)c3)n2n1
InChIInChI=1S/C15H13FN4O2S/c1-9(15(21)22-2)23-13-7-6-12-17-18-14(20(12)19-13)10-4-3-5-11(16)8-10/h3-9H,1-2H3
InChIKeyWFNJSUNWWNMMOQ-UHFFFAOYSA-N
XLogP2.58
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate (CID 5310249) is methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1ccc2nnc(-c3cccc(F)c3)n2n1.
What is the InChIKey of methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
The InChIKey is WFNJSUNWWNMMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O2S/c1-9(15(21)22-2)23-13-7-6-12-17-18-14(20(12)19-13)10-4-3-5-11(16)8-10/h3-9H,1-2H3.
What are the key properties of methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate?
methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate has a molecular weight of 332.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate is sourced from PubChem (CID 5310249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).