2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide

C21H20FN5O3 — CID 75528754

About 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide

2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide (PubChem CID 75528754) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 75528754
• Molecular Formula: C21H20FN5O3
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.16
• IUPAC Name: 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2nc3n(c2=O)CCN(Cc2cccc(F)c2)C3=O)c1
• InChI: InChI=1S/C21H20FN5O3/c1-14-4-2-7-17(10-14)23-18(28)13-27-21(30)26-9-8-25(20(29)19(26)24-27)12-15-5-3-6-16(22)11-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,23,28)
• InChIKey: PWXJNGAFMAUMBT-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 89.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide (CID 75528754) is 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2nc3n(c2=O)CCN(Cc2cccc(F)c2)C3=O)c1.

What is the InChIKey of 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide?

The InChIKey is PWXJNGAFMAUMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-14-4-2-7-17(10-14)23-18(28)13-27-21(30)26-9-8-25(20(29)19(26)24-27)12-15-5-3-6-16(22)11-15/h2-7,10-11H,8-9,12-13H2,1H3,(H,23,28).

What are the key properties of 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide?

2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 409.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(3-fluorophenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 75528754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).