2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone

C21H21ClN4O2 — CID 126805569

About 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone

2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (PubChem CID 126805569) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.

Molecular Properties

• Compound Name: 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
• PubChem CID: 126805569
• Molecular Formula: C21H21ClN4O2
• Molecular Weight: 396.88 g/mol
• Exact Mass: 396.14
• IUPAC Name: 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
• SMILES: CCOc1c(Cl)cccc1CC(=O)N1CCn2c(nnc2-c2ccccc2)C1
• InChI: InChI=1S/C21H21ClN4O2/c1-2-28-20-16(9-6-10-17(20)22)13-19(27)25-11-12-26-18(14-25)23-24-21(26)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3
• InChIKey: XOVQLIJPTQNIQS-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.88
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?

The IUPAC name of 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone (CID 126805569) is 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone.

What is the SMILES notation for 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?

The canonical SMILES for 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is CCOc1c(Cl)cccc1CC(=O)N1CCn2c(nnc2-c2ccccc2)C1.

What is the InChIKey of 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?

The InChIKey is XOVQLIJPTQNIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-2-28-20-16(9-6-10-17(20)22)13-19(27)25-11-12-26-18(14-25)23-24-21(26)15-7-4-3-5-8-15/h3-10H,2,11-14H2,1H3.

What are the key properties of 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone?

2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone has a molecular weight of 396.88 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-2-ethoxyphenyl)-1-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone is sourced from PubChem (CID 126805569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).