3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

C22H22ClN5O3 — CID 50836818

About 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (PubChem CID 50836818) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
• PubChem CID: 50836818
• Molecular Formula: C22H22ClN5O3
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.14
• IUPAC Name: 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C22H22ClN5O3/c1-14(2)24-19(29)11-12-26-20(30)17-5-3-4-6-18(17)28-21(26)25-27(22(28)31)13-15-7-9-16(23)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,24,29)
• InChIKey: NSMLKHXFFPJQAI-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.90
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?

The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide (CID 50836818) is 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide.

What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?

The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3ccc(Cl)cc3)nc12.

What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?

The InChIKey is NSMLKHXFFPJQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-14(2)24-19(29)11-12-26-20(30)17-5-3-4-6-18(17)28-21(26)25-27(22(28)31)13-15-7-9-16(23)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,24,29).

What are the key properties of 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide?

3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide has a molecular weight of 439.90 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 50836818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).