2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide

C21H20N4O2S — CID 16876580

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

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (PubChem CID 16876580) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 16876580
• Molecular Formula: C21H20N4O2S
• Molecular Weight: 392.48 g/mol
• Exact Mass: 392.13
• IUPAC Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)cc1
• InChI: InChI=1S/C21H20N4O2S/c1-13-5-4-6-17-14(2)11-18-23-24-21(25(18)20(13)17)28-12-19(26)22-15-7-9-16(27-3)10-8-15/h4-11H,12H2,1-3H3,(H,22,26)
• InChIKey: VFQIYHUHPKOLBL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.48
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide (CID 16876580) is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nnc3cc(C)c4cccc(C)c4n23)cc1.

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

The InChIKey is VFQIYHUHPKOLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c1-13-5-4-6-17-14(2)11-18-23-24-21(25(18)20(13)17)28-12-19(26)22-15-7-9-16(27-3)10-8-15/h4-11H,12H2,1-3H3,(H,22,26).

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

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 392.48 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16876580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).