4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid

C10H6N4O4S — CID 66436480

IUPAC4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2ccc3n[nH]c(=O)n3n2)cs1
InChIInChI=1S/C10H6N4O4S/c15-9(16)6-3-5(4-19-6)18-8-2-1-7-11-12-10(17)14(7)13-8/h1-4H,(H,12,17)(H,15,16)
InChIKeyDBWRGDYBRDGDTI-UHFFFAOYSA-N
MW278.25 g/mol
LogP0.97
Rot. Bonds3

About 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid

4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid (PubChem CID 66436480) has the molecular formula C10H6N4O4S and a molecular weight of 278.25 g/mol. Its IUPAC name is 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid
PubChem CID66436480
Molecular FormulaC10H6N4O4S
Molecular Weight278.25 g/mol
Exact Mass278.01
IUPAC Name4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(Oc2ccc3n[nH]c(=O)n3n2)cs1
InChIInChI=1S/C10H6N4O4S/c15-9(16)6-3-5(4-19-6)18-8-2-1-7-11-12-10(17)14(7)13-8/h1-4H,(H,12,17)(H,15,16)
InChIKeyDBWRGDYBRDGDTI-UHFFFAOYSA-N
XLogP0.97
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid (CID 66436480) is 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid is O=C(O)c1cc(Oc2ccc3n[nH]c(=O)n3n2)cs1.
What is the InChIKey of 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid?
The InChIKey is DBWRGDYBRDGDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O4S/c15-9(16)6-3-5(4-19-6)18-8-2-1-7-11-12-10(17)14(7)13-8/h1-4H,(H,12,17)(H,15,16).
What are the key properties of 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid?
4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid has a molecular weight of 278.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 66436480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).