4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

C22H21N5O4S — CID 59186365

About 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (PubChem CID 59186365) has the molecular formula C22H21N5O4S and a molecular weight of 451.51 g/mol. Its IUPAC name is 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
• PubChem CID: 59186365
• Molecular Formula: C22H21N5O4S
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.13
• IUPAC Name: 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
• SMILES: CC(C)NS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(C(=O)O)cc4)nn23)c1
• InChI: InChI=1S/C22H21N5O4S/c1-14(2)26-32(30,31)18-6-3-5-16(13-18)19-7-4-8-20-24-22(25-27(19)20)23-17-11-9-15(10-12-17)21(28)29/h3-14,26H,1-2H3,(H,23,25)(H,28,29)
• InChIKey: IJNNLGADBPTAKY-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 125.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (CID 59186365) is 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is CC(C)NS(=O)(=O)c1cccc(-c2cccc3nc(Nc4ccc(C(=O)O)cc4)nn23)c1.

What is the InChIKey of 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?

The InChIKey is IJNNLGADBPTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4S/c1-14(2)26-32(30,31)18-6-3-5-16(13-18)19-7-4-8-20-24-22(25-27(19)20)23-17-11-9-15(10-12-17)21(28)29/h3-14,26H,1-2H3,(H,23,25)(H,28,29).

What are the key properties of 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?

4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid has a molecular weight of 451.51 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-(propan-2-ylsulfamoyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is sourced from PubChem (CID 59186365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).