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

C15H14N4O2S — CID 5310097

IUPAC2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1
InChIInChI=1S/C15H14N4O2S/c1-9-3-5-11(6-4-9)14-17-16-12-7-8-13(18-19(12)14)22-10(2)15(20)21/h3-8,10H,1-2H3,(H,20,21)
InChIKeyJAMKGUQXTQHPSZ-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.66
Rot. Bonds4

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

2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid (PubChem CID 5310097) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
PubChem CID5310097
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1
InChIInChI=1S/C15H14N4O2S/c1-9-3-5-11(6-4-9)14-17-16-12-7-8-13(18-19(12)14)22-10(2)15(20)21/h3-8,10H,1-2H3,(H,20,21)
InChIKeyJAMKGUQXTQHPSZ-UHFFFAOYSA-N
XLogP2.66
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid?
The IUPAC name of 2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid (CID 5310097) is 2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid is Cc1ccc(-c2nnc3ccc(SC(C)C(=O)O)nn23)cc1.
What is the InChIKey of 2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid?
The InChIKey is JAMKGUQXTQHPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-9-3-5-11(6-4-9)14-17-16-12-7-8-13(18-19(12)14)22-10(2)15(20)21/h3-8,10H,1-2H3,(H,20,21).
What are the key properties of 2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid?
2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid has a molecular weight of 314.37 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 5310097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).