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

C14H11FN4O2S — CID 5309980

IUPAC2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
SMILESCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O
InChIInChI=1S/C14H11FN4O2S/c1-8(14(20)21)22-12-7-6-11-16-17-13(19(11)18-12)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,20,21)
InChIKeyGIAHIGGPWGTASW-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.50
Rot. Bonds4

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

2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid (PubChem CID 5309980) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
PubChem CID5309980
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
SMILESCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O
InChIInChI=1S/C14H11FN4O2S/c1-8(14(20)21)22-12-7-6-11-16-17-13(19(11)18-12)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,20,21)
InChIKeyGIAHIGGPWGTASW-UHFFFAOYSA-N
XLogP2.50
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid (CID 5309980) is 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid is CC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O.
What is the InChIKey of 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid?
The InChIKey is GIAHIGGPWGTASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c1-8(14(20)21)22-12-7-6-11-16-17-13(19(11)18-12)9-2-4-10(15)5-3-9/h2-8H,1H3,(H,20,21).
What are the key properties of 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid?
2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid has a molecular weight of 318.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 5309980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).