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

C23H24ClN5O3 — CID 50775090

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

2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (PubChem CID 50775090) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• PubChem CID: 50775090
• Molecular Formula: C23H24ClN5O3
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.16
• IUPAC Name: 2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide
• SMILES: CC(C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4ccccc4Cl)c(=O)n3c2c1
• InChI: InChI=1S/C23H24ClN5O3/c1-13(2)25-20(30)15-9-10-17-19(11-15)29-22(28(14(3)4)21(17)31)26-27(23(29)32)12-16-7-5-6-8-18(16)24/h5-11,13-14H,12H2,1-4H3,(H,25,30)
• InChIKey: ZMYXRXKDUWPKRF-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 90.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide (CID 50775090) is 2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide.

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

The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is CC(C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4ccccc4Cl)c(=O)n3c2c1.

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

The InChIKey is ZMYXRXKDUWPKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-13(2)25-20(30)15-9-10-17-19(11-15)29-22(28(14(3)4)21(17)31)26-27(23(29)32)12-16-7-5-6-8-18(16)24/h5-11,13-14H,12H2,1-4H3,(H,25,30).

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

2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide has a molecular weight of 453.93 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl]-1,5-dioxo-N,4-di(propan-2-yl)-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide is sourced from PubChem (CID 50775090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).