2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid

C17H12N6O2 — CID 155811419

IUPAC2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc2nnc(-c3ccncc3)n2n1
InChIInChI=1S/C17H12N6O2/c24-17(25)12-3-1-2-4-13(12)19-14-5-6-15-20-21-16(23(15)22-14)11-7-9-18-10-8-11/h1-10H,(H,19,22)(H,24,25)
InChIKeyUQMVANVETJQCDL-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.63
Rot. Bonds4

About 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid

2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid (PubChem CID 155811419) has the molecular formula C17H12N6O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid
PubChem CID155811419
Molecular FormulaC17H12N6O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC Name2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc2nnc(-c3ccncc3)n2n1
InChIInChI=1S/C17H12N6O2/c24-17(25)12-3-1-2-4-13(12)19-14-5-6-15-20-21-16(23(15)22-14)11-7-9-18-10-8-11/h1-10H,(H,19,22)(H,24,25)
InChIKeyUQMVANVETJQCDL-UHFFFAOYSA-N
XLogP2.63
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid with MolForge

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Related Compounds

3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzoic acid
CID 743045
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
(S)-3-{[3-(2-Piperidin-4-yl-ethyl)-[1,2,4]triazolo[4,3-a]pyridine-8-carbonyl]-amino}-3-pyridin-3-yl-propionic acid
CID 20694723
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
2-((2-((1H-Indazol-6-yl)amino)pyrimidin-4-yl)amino)benzoic acid
CID 23647264
2-{[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647265
3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzoic acid
CID 23646643

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid?
The IUPAC name of 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid (CID 155811419) is 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid?
The canonical SMILES for 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid is O=C(O)c1ccccc1Nc1ccc2nnc(-c3ccncc3)n2n1.
What is the InChIKey of 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid?
The InChIKey is UQMVANVETJQCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O2/c24-17(25)12-3-1-2-4-13(12)19-14-5-6-15-20-21-16(23(15)22-14)11-7-9-18-10-8-11/h1-10H,(H,19,22)(H,24,25).
What are the key properties of 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid?
2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid has a molecular weight of 332.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)amino]benzoic acid is sourced from PubChem (CID 155811419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).