4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

C28H26ClN5O3 — CID 50775332

About 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775332) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775332
• Molecular Formula: C28H26ClN5O3
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.17
• IUPAC Name: 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4cccc(Cl)c4)c(=O)n3c2c1
• InChI: InChI=1S/C28H26ClN5O3/c1-18(2)15-30-25(35)21-11-12-23-24(14-21)34-27(32(26(23)36)16-19-7-4-3-5-8-19)31-33(28(34)37)17-20-9-6-10-22(29)13-20/h3-14,18H,15-17H2,1-2H3,(H,30,35)
• InChIKey: ZJHKKJLWMOXARM-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The IUPAC name of 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775332) is 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

What is the SMILES notation for 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The canonical SMILES for 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c3nn(Cc4cccc(Cl)c4)c(=O)n3c2c1.

What is the InChIKey of 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

The InChIKey is ZJHKKJLWMOXARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c1-18(2)15-30-25(35)21-11-12-23-24(14-21)34-27(32(26(23)36)16-19-7-4-3-5-8-19)31-33(28(34)37)17-20-9-6-10-22(29)13-20/h3-14,18H,15-17H2,1-2H3,(H,30,35).

What are the key properties of 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide?

4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 516.00 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).