methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate

C21H18N4O5S — CID 55699637

About methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate

methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate (PubChem CID 55699637) has the molecular formula C21H18N4O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate
• PubChem CID: 55699637
• Molecular Formula: C21H18N4O5S
• Molecular Weight: 438.47 g/mol
• Exact Mass: 438.10
• IUPAC Name: methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate
• SMILES: COC(=O)c1ccc(S(=O)(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)cc1
• InChI: InChI=1S/C21H18N4O5S/c1-30-20(26)16-8-10-18(11-9-16)31(28,29)23-17-6-4-5-15(13-17)14-25-21(27)24-12-3-2-7-19(24)22-25/h2-13,23H,14H2,1H3
• InChIKey: JOQBWRZBJMIVMD-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 111.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.47
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate?

The IUPAC name of methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate (CID 55699637) is methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate.

What is the SMILES notation for methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate?

The canonical SMILES for methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)cc1.

What is the InChIKey of methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate?

The InChIKey is JOQBWRZBJMIVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5S/c1-30-20(26)16-8-10-18(11-9-16)31(28,29)23-17-6-4-5-15(13-17)14-25-21(27)24-12-3-2-7-19(24)22-25/h2-13,23H,14H2,1H3.

What are the key properties of methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate?

methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate has a molecular weight of 438.47 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 55699637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).