2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide

C22H19ClN4O2S — CID 55703123

About 2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide

2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide (PubChem CID 55703123) has the molecular formula C22H19ClN4O2S and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide
• PubChem CID: 55703123
• Molecular Formula: C22H19ClN4O2S
• Molecular Weight: 438.94 g/mol
• Exact Mass: 438.09
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide
• SMILES: CC(Sc1ccc(Cl)cc1)C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1
• InChI: InChI=1S/C22H19ClN4O2S/c1-15(30-19-10-8-17(23)9-11-19)21(28)24-18-6-4-5-16(13-18)14-27-22(29)26-12-3-2-7-20(26)25-27/h2-13,15H,14H2,1H3,(H,24,28)
• InChIKey: BROFDBXKGHXVFH-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 68.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.94
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide (CID 55703123) is 2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide.

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

The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide is CC(Sc1ccc(Cl)cc1)C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1.

What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide?

The InChIKey is BROFDBXKGHXVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2S/c1-15(30-19-10-8-17(23)9-11-19)21(28)24-18-6-4-5-16(13-18)14-27-22(29)26-12-3-2-7-20(26)25-27/h2-13,15H,14H2,1H3,(H,24,28).

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

2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide has a molecular weight of 438.94 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide is sourced from PubChem (CID 55703123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).