2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide

C21H19F2N5O2S — CID 16517005

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

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 16517005) has the molecular formula C21H19F2N5O2S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
• PubChem CID: 16517005
• Molecular Formula: C21H19F2N5O2S
• Molecular Weight: 443.48 g/mol
• Exact Mass: 443.12
• IUPAC Name: 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
• SMILES: CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3F)nnc12
• InChI: InChI=1S/C21H19F2N5O2S/c1-2-3-10-27-19(30)14-6-4-5-7-17(14)28-20(27)25-26-21(28)31-12-18(29)24-16-9-8-13(22)11-15(16)23/h4-9,11H,2-3,10,12H2,1H3,(H,24,29)
• InChIKey: NBYHOGCNJHDQOC-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.48
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 16517005) is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide.

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

The canonical SMILES for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide is CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3F)nnc12.

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

The InChIKey is NBYHOGCNJHDQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2S/c1-2-3-10-27-19(30)14-6-4-5-7-17(14)28-20(27)25-26-21(28)31-12-18(29)24-16-9-8-13(22)11-15(16)23/h4-9,11H,2-3,10,12H2,1H3,(H,24,29).

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

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 443.48 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 16517005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).