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

C21H20FN5O2S — CID 50768846

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

2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 50768846) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 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-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide
• PubChem CID: 50768846
• Molecular Formula: C21H20FN5O2S
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.13
• IUPAC Name: 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide
• SMILES: CCCn1c(=O)c2cc(F)ccc2n2c(SCC(=O)Nc3cccc(C)c3)nnc12
• InChI: InChI=1S/C21H20FN5O2S/c1-3-9-26-19(29)16-11-14(22)7-8-17(16)27-20(26)24-25-21(27)30-12-18(28)23-15-6-4-5-13(2)10-15/h4-8,10-11H,3,9,12H2,1-2H3,(H,23,28)
• InChIKey: ZGIDHLBVWIRHHM-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methylphenyl)acetamide?

The IUPAC name of 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide (CID 50768846) is 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methylphenyl)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-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide is CCCn1c(=O)c2cc(F)ccc2n2c(SCC(=O)Nc3cccc(C)c3)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-(3-methylphenyl)acetamide?

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

2-[(7-fluoro-5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 425.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-methylphenyl)acetamide is sourced from PubChem (CID 50768846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).