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

C21H18ClN5O3 — CID 53141863

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

N-(3-chloro-2-methylphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (PubChem CID 53141863) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
• PubChem CID: 53141863
• Molecular Formula: C21H18ClN5O3
• Molecular Weight: 423.86 g/mol
• Exact Mass: 423.11
• IUPAC Name: N-(3-chloro-2-methylphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide
• SMILES: Cc1ccccc1Oc1nccn2c(=O)n(CC(=O)Nc3cccc(Cl)c3C)nc12
• InChI: InChI=1S/C21H18ClN5O3/c1-13-6-3-4-9-17(13)30-20-19-25-27(21(29)26(19)11-10-23-20)12-18(28)24-16-8-5-7-15(22)14(16)2/h3-11H,12H2,1-2H3,(H,24,28)
• InChIKey: JZHGUMZBFNYVMU-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.86
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(3-chloro-2-methylphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide (CID 53141863) is N-(3-chloro-2-methylphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is Cc1ccccc1Oc1nccn2c(=O)n(CC(=O)Nc3cccc(Cl)c3C)nc12.

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

The InChIKey is JZHGUMZBFNYVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-13-6-3-4-9-17(13)30-20-19-25-27(21(29)26(19)11-10-23-20)12-18(28)24-16-8-5-7-15(22)14(16)2/h3-11H,12H2,1-2H3,(H,24,28).

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

N-(3-chloro-2-methylphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide has a molecular weight of 423.86 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-2-[8-(2-methylphenoxy)-3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]acetamide is sourced from PubChem (CID 53141863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).