3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide

C22H25N5O4 — CID 135868713

About 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide

3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 135868713) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
• PubChem CID: 135868713
• Molecular Formula: C22H25N5O4
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.19
• IUPAC Name: 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide
• SMILES: CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C22H25N5O4/c1-3-12-31-18-9-7-15(13-19(18)30-2)21-25-22(29)17(26-27-21)8-10-20(28)24-14-16-6-4-5-11-23-16/h4-7,9,11,13H,3,8,10,12,14H2,1-2H3,(H,24,28)(H,25,27,29)
• InChIKey: YJDSEPLVOQLGHK-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 119.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?

The IUPAC name of 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 135868713) is 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide.

What is the SMILES notation for 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?

The canonical SMILES for 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide is CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1OC.

What is the InChIKey of 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?

The InChIKey is YJDSEPLVOQLGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-3-12-31-18-9-7-15(13-19(18)30-2)21-25-22(29)17(26-27-21)8-10-20(28)24-14-16-6-4-5-11-23-16/h4-7,9,11,13H,3,8,10,12,14H2,1-2H3,(H,24,28)(H,25,27,29).

What are the key properties of 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide?

3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 423.47 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-methoxy-4-propoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 135868713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).