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

C21H20FN5O2S — CID 41335382

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

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 41335382) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 41335382
• Molecular Formula: C21H20FN5O2S
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.13
• IUPAC Name: 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
• SMILES: CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12
• InChI: InChI=1S/C21H20FN5O2S/c1-2-3-11-26-19(29)16-9-4-5-10-17(16)27-20(26)24-25-21(27)30-13-18(28)23-15-8-6-7-14(22)12-15/h4-10,12H,2-3,11,13H2,1H3,(H,23,28)
• InChIKey: MGEOJQGOUSYZML-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	3.71
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-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (CID 41335382) is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide is CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12.

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

The InChIKey is MGEOJQGOUSYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-2-3-11-26-19(29)16-9-4-5-10-17(16)27-20(26)24-25-21(27)30-13-18(28)23-15-8-6-7-14(22)12-15/h4-10,12H,2-3,11,13H2,1H3,(H,23,28).

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

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 425.49 g/mol, XLogP of 3.71, 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-(3-fluorophenyl)acetamide is sourced from PubChem (CID 41335382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).