N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide

C20H16BrN5O3 — CID 46397328

About N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide

N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide (PubChem CID 46397328) has the molecular formula C20H16BrN5O3 and a molecular weight of 454.28 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide.

Molecular Properties

• Compound Name: N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
• PubChem CID: 46397328
• Molecular Formula: C20H16BrN5O3
• Molecular Weight: 454.28 g/mol
• Exact Mass: 453.04
• IUPAC Name: N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
• SMILES: Cc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)c(Br)c1
• InChI: InChI=1S/C20H16BrN5O3/c1-13-7-8-16(15(21)11-13)23-17(27)12-26-20(28)25-10-9-22-19(18(25)24-26)29-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,23,27)
• InChIKey: NYTCDGYORSKIIM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.28
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?

The IUPAC name of N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide (CID 46397328) is N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide.

What is the SMILES notation for N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?

The canonical SMILES for N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide is Cc1ccc(NC(=O)Cn2nc3c(Oc4ccccc4)nccn3c2=O)c(Br)c1.

What is the InChIKey of N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?

The InChIKey is NYTCDGYORSKIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O3/c1-13-7-8-16(15(21)11-13)23-17(27)12-26-20(28)25-10-9-22-19(18(25)24-26)29-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,23,27).

What are the key properties of N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide?

N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide has a molecular weight of 454.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide is sourced from PubChem (CID 46397328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).