4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid

C11H7N5O4 — CID 135420612

IUPAC4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nnc3c(=O)[nH][nH]c(=O)c32)cc1
InChIInChI=1S/C11H7N5O4/c17-9-7-8(10(18)14-13-9)16(15-12-7)6-3-1-5(2-4-6)11(19)20/h1-4H,(H,13,17)(H,14,18)(H,19,20)
InChIKeyHIQWJRDLVWHUJR-UHFFFAOYSA-N
MW273.21 g/mol
LogP-0.50
Rot. Bonds2

About 4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid

4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid (PubChem CID 135420612) has the molecular formula C11H7N5O4 and a molecular weight of 273.21 g/mol. Its IUPAC name is 4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid
PubChem CID135420612
Molecular FormulaC11H7N5O4
Molecular Weight273.21 g/mol
Exact Mass273.05
IUPAC Name4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nnc3c(=O)[nH][nH]c(=O)c32)cc1
InChIInChI=1S/C11H7N5O4/c17-9-7-8(10(18)14-13-9)16(15-12-7)6-3-1-5(2-4-6)11(19)20/h1-4H,(H,13,17)(H,14,18)(H,19,20)
InChIKeyHIQWJRDLVWHUJR-UHFFFAOYSA-N
XLogP-0.50
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4,6-dioxofuro[3,4-d]triazol-3-yl)benzoic acid
CID 82369565
4-(4-acetyl-5-methyltriazol-1-yl)benzoic acid
CID 82201518
4-(5-acetyl-4-methyltriazol-1-yl)benzoic acid
CID 175679347
1-(4-carboxyphenyl)-5-ethyltriazole-4-carboxylic acid
CID 56768611
4-(triazirin-1-yl)benzoic acid
CID 5127384
4-(3-chloro-6-oxopyridazin-1-yl)benzoic acid
CID 53211818
4-(4-formyltriazol-1-yl)benzoic acid
CID 87756439
terephthalic acid
CID 160582437
4-(4-formyl-5-pyridin-4-yltriazol-1-yl)benzoic acid
CID 82199993
CID 69308828
CID 69308828
4-(5-methylpyrazol-1-yl)benzoic acid
CID 4962781
4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]benzoic acid
CID 67103939

Frequently Asked Questions

What is the IUPAC name of 4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid?
The IUPAC name of 4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid (CID 135420612) is 4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid.
What is the SMILES notation for 4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid?
The canonical SMILES for 4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid is O=C(O)c1ccc(-n2nnc3c(=O)[nH][nH]c(=O)c32)cc1.
What is the InChIKey of 4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid?
The InChIKey is HIQWJRDLVWHUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N5O4/c17-9-7-8(10(18)14-13-9)16(15-12-7)6-3-1-5(2-4-6)11(19)20/h1-4H,(H,13,17)(H,14,18)(H,19,20).
What are the key properties of 4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid?
4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid has a molecular weight of 273.21 g/mol, XLogP of -0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,7-dioxo-5,6-dihydrotriazolo[4,5-d]pyridazin-3-yl)benzoic acid is sourced from PubChem (CID 135420612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).