2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

C21H20FN5O3S — CID 50769096

About 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 50769096) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 50769096
• Molecular Formula: C21H20FN5O3S
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.13
• IUPAC Name: 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
• SMILES: CCCn1c(=O)c2cc(F)ccc2n2c(SCC(=O)Nc3ccccc3OC)nnc12
• InChI: InChI=1S/C21H20FN5O3S/c1-3-10-26-19(29)14-11-13(22)8-9-16(14)27-20(26)24-25-21(27)31-12-18(28)23-15-6-4-5-7-17(15)30-2/h4-9,11H,3,10,12H2,1-2H3,(H,23,28)
• InChIKey: HZXAZYQKBLNDOI-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 50769096) is 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is CCCn1c(=O)c2cc(F)ccc2n2c(SCC(=O)Nc3ccccc3OC)nnc12.

What is the InChIKey of 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is HZXAZYQKBLNDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-3-10-26-19(29)14-11-13(22)8-9-16(14)27-20(26)24-25-21(27)31-12-18(28)23-15-6-4-5-7-17(15)30-2/h4-9,11H,3,10,12H2,1-2H3,(H,23,28).

What are the key properties of 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide?

2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 441.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 50769096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).