3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

C23H33N5O5 — CID 135868709

About 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide

3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 135868709) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
• PubChem CID: 135868709
• Molecular Formula: C23H33N5O5
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.25
• IUPAC Name: 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide
• SMILES: CCC(C)Oc1ccc(-c2nnc(CCC(=O)NCCN3CCOCC3)c(=O)[nH]2)cc1OC
• InChI: InChI=1S/C23H33N5O5/c1-4-16(2)33-19-7-5-17(15-20(19)31-3)22-25-23(30)18(26-27-22)6-8-21(29)24-9-10-28-11-13-32-14-12-28/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,24,29)(H,25,27,30)
• InChIKey: XVBVETMUWAJESK-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 118.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?

The IUPAC name of 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 135868709) is 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide.

What is the SMILES notation for 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?

The canonical SMILES for 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is CCC(C)Oc1ccc(-c2nnc(CCC(=O)NCCN3CCOCC3)c(=O)[nH]2)cc1OC.

What is the InChIKey of 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?

The InChIKey is XVBVETMUWAJESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-4-16(2)33-19-7-5-17(15-20(19)31-3)22-25-23(30)18(26-27-22)6-8-21(29)24-9-10-28-11-13-32-14-12-28/h5,7,15-16H,4,6,8-14H2,1-3H3,(H,24,29)(H,25,27,30).

What are the key properties of 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide?

3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 459.55 g/mol, XLogP of 1.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-butan-2-yloxy-3-methoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 135868709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).