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

C23H22N4O2S — CID 55777652

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

2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide (PubChem CID 55777652) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide
• PubChem CID: 55777652
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: 2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide
• SMILES: CC(SCc1ccccc1)C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1
• InChI: InChI=1S/C23H22N4O2S/c1-17(30-16-18-8-3-2-4-9-18)22(28)24-20-11-7-10-19(14-20)15-27-23(29)26-13-6-5-12-21(26)25-27/h2-14,17H,15-16H2,1H3,(H,24,28)
• InChIKey: TUEUJNPSIHIRLD-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 68.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide (CID 55777652) is 2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide.

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

The canonical SMILES for 2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide is CC(SCc1ccccc1)C(=O)Nc1cccc(Cn2nc3ccccn3c2=O)c1.

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

The InChIKey is TUEUJNPSIHIRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-17(30-16-18-8-3-2-4-9-18)22(28)24-20-11-7-10-19(14-20)15-27-23(29)26-13-6-5-12-21(26)25-27/h2-14,17H,15-16H2,1H3,(H,24,28).

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

2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]propanamide is sourced from PubChem (CID 55777652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).