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

C12H7ClN4O4 — CID 66282469

IUPAC4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Oc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C12H7ClN4O4/c13-6-1-2-7(11(18)19)8(5-6)21-10-4-3-9-14-15-12(20)17(9)16-10/h1-5H,(H,15,20)(H,18,19)
InChIKeyZOOMZGHEENFSFD-UHFFFAOYSA-N
MW306.67 g/mol
LogP1.56
Rot. Bonds3

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

4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid (PubChem CID 66282469) has the molecular formula C12H7ClN4O4 and a molecular weight of 306.67 g/mol. Its IUPAC name is 4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid
PubChem CID66282469
Molecular FormulaC12H7ClN4O4
Molecular Weight306.67 g/mol
Exact Mass306.02
IUPAC Name4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1Oc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C12H7ClN4O4/c13-6-1-2-7(11(18)19)8(5-6)21-10-4-3-9-14-15-12(20)17(9)16-10/h1-5H,(H,15,20)(H,18,19)
InChIKeyZOOMZGHEENFSFD-UHFFFAOYSA-N
XLogP1.56
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid with MolForge

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Related Compounds

5-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
CID 66282154
6-(5-amino-2-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66282261
6-(2-amino-4-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66282452
6-(5-amino-2-bromophenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 103011659
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
6-(4-bromo-3-methylphenoxy)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 83133375
5-iodo-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)oxy]benzoic acid
CID 107732399
4-chloro-2-quinolin-4-yloxybenzoic acid
CID 61395926
4-chloro-2-(2,3-difluorophenoxy)benzoic acid
CID 63082872
4-chloro-2-(4-iodophenoxy)benzoic acid
CID 63514896
2-(4-bromophenoxy)-4-chlorobenzoic acid
CID 55225362
4-chloro-2-(5-chloro-2-nitrophenoxy)benzoic acid
CID 63082703

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid?
The IUPAC name of 4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid (CID 66282469) is 4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid?
The canonical SMILES for 4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid is O=C(O)c1ccc(Cl)cc1Oc1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid?
The InChIKey is ZOOMZGHEENFSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O4/c13-6-1-2-7(11(18)19)8(5-6)21-10-4-3-9-14-15-12(20)17(9)16-10/h1-5H,(H,15,20)(H,18,19).
What are the key properties of 4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid?
4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid has a molecular weight of 306.67 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-oxo-2H-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)oxy]benzoic acid is sourced from PubChem (CID 66282469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).