N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C23H22N4O2S — CID 1153315

About N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 1153315) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• PubChem CID: 1153315
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
• SMILES: CC(=O)c1cccc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1
• InChI: InChI=1S/C23H22N4O2S/c1-13-8-15(3)22-19(9-13)14(2)10-20-25-26-23(27(20)22)30-12-21(29)24-18-7-5-6-17(11-18)16(4)28/h5-11H,12H2,1-4H3,(H,24,29)
• InChIKey: WVJKXFMLHOCPKW-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 76.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 1153315) is N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The canonical SMILES for N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is CC(=O)c1cccc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1.

What is the InChIKey of N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

The InChIKey is WVJKXFMLHOCPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-13-8-15(3)22-19(9-13)14(2)10-20-25-26-23(27(20)22)30-12-21(29)24-18-7-5-6-17(11-18)16(4)28/h5-11H,12H2,1-4H3,(H,24,29).

What are the key properties of N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?

N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 1153315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).