2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide

C22H31N7O2 — CID 34916791

About 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide

2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide (PubChem CID 34916791) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
• PubChem CID: 34916791
• Molecular Formula: C22H31N7O2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.25
• IUPAC Name: 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
• SMILES: CCn1c(=O)c2ccccc2n2c(CN3CCN(CC(=O)NCC(C)C)CC3)nnc12
• InChI: InChI=1S/C22H31N7O2/c1-4-28-21(31)17-7-5-6-8-18(17)29-19(24-25-22(28)29)14-26-9-11-27(12-10-26)15-20(30)23-13-16(2)3/h5-8,16H,4,9-15H2,1-3H3,(H,23,30)
• InChIKey: KIGVZBGZFXUGJG-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 87.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?

The IUPAC name of 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide (CID 34916791) is 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide.

What is the SMILES notation for 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?

The canonical SMILES for 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide is CCn1c(=O)c2ccccc2n2c(CN3CCN(CC(=O)NCC(C)C)CC3)nnc12.

What is the InChIKey of 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?

The InChIKey is KIGVZBGZFXUGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-4-28-21(31)17-7-5-6-8-18(17)29-19(24-25-22(28)29)14-26-9-11-27(12-10-26)15-20(30)23-13-16(2)3/h5-8,16H,4,9-15H2,1-3H3,(H,23,30).

What are the key properties of 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide?

2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 425.54 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 34916791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).