N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C22H22ClN5O2S — CID 2493043

About N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 2493043) has the molecular formula C22H22ClN5O2S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 2493043
• Molecular Formula: C22H22ClN5O2S
• Molecular Weight: 455.97 g/mol
• Exact Mass: 455.12
• IUPAC Name: N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccc(Cl)cc3)nnc12
• InChI: InChI=1S/C22H22ClN5O2S/c1-2-13-27-20(30)17-5-3-4-6-18(17)28-21(27)25-26-22(28)31-14-19(29)24-12-11-15-7-9-16(23)10-8-15/h3-10H,2,11-14H2,1H3,(H,24,29)
• InChIKey: KAMCTSHPCDBQBC-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.97
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 2493043) is N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCCc3ccc(Cl)cc3)nnc12.

What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The InChIKey is KAMCTSHPCDBQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2S/c1-2-13-27-20(30)17-5-3-4-6-18(17)28-21(27)25-26-22(28)31-14-19(29)24-12-11-15-7-9-16(23)10-8-15/h3-10H,2,11-14H2,1H3,(H,24,29).

What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 455.97 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-chlorophenyl)ethyl]-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2493043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).