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

C20H19ClN6O2S — CID 16570370

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

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide (PubChem CID 16570370) has the molecular formula C20H19ClN6O2S and a molecular weight of 442.93 g/mol. Its IUPAC name is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
• PubChem CID: 16570370
• Molecular Formula: C20H19ClN6O2S
• Molecular Weight: 442.93 g/mol
• Exact Mass: 442.10
• IUPAC Name: 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
• SMILES: CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Cl)cn3)nnc12
• InChI: InChI=1S/C20H19ClN6O2S/c1-2-3-10-26-18(29)14-6-4-5-7-15(14)27-19(26)24-25-20(27)30-12-17(28)23-16-9-8-13(21)11-22-16/h4-9,11H,2-3,10,12H2,1H3,(H,22,23,28)
• InChIKey: YKCJLZPXHPTUAI-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 94.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.93
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(5-chloro-2-pyridinyl)acetamide?

The IUPAC name of 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide (CID 16570370) is 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide.

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

The canonical SMILES for 2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide is CCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(Cl)cn3)nnc12.

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

The InChIKey is YKCJLZPXHPTUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c1-2-3-10-26-18(29)14-6-4-5-7-15(14)27-19(26)24-25-20(27)30-12-17(28)23-16-9-8-13(21)11-22-16/h4-9,11H,2-3,10,12H2,1H3,(H,22,23,28).

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

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide has a molecular weight of 442.93 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-(5-chloro-2-pyridinyl)acetamide is sourced from PubChem (CID 16570370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).