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

C21H20FN5O2S — CID 2492984

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

N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 2492984) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• PubChem CID: 2492984
• Molecular Formula: C21H20FN5O2S
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.13
• IUPAC Name: N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
• SMILES: CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(F)ccc3C)nnc12
• InChI: InChI=1S/C21H20FN5O2S/c1-3-10-26-19(29)15-6-4-5-7-17(15)27-20(26)24-25-21(27)30-12-18(28)23-16-11-14(22)9-8-13(16)2/h4-9,11H,3,10,12H2,1-2H3,(H,23,28)
• InChIKey: YXZPOIOUJHAVQS-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 N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?

The IUPAC name of N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 2492984) is N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

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

The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(F)ccc3C)nnc12.

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

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

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

N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]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 N-(5-fluoro-2-methylphenyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2492984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).