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

C22H25N5O3 — CID 136836820

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

3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 136836820) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 136836820
• Molecular Formula: C22H25N5O3
• Molecular Weight: 407.47 g/mol
• Exact Mass: 407.20
• IUPAC Name: 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide
• SMILES: CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C22H25N5O3/c1-3-15(2)30-18-8-6-17(7-9-18)21-25-22(29)19(26-27-21)10-11-20(28)24-14-16-5-4-12-23-13-16/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,24,28)(H,25,27,29)/t15-/m0/s1
• InChIKey: RYPDPJLPDNVBKM-HNNXBMFYSA-N
• XLogP: 2.65
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.47
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 136836820) is 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide.

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

The canonical SMILES for 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide is CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCc3cccnc3)c(=O)[nH]2)cc1.

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

The InChIKey is RYPDPJLPDNVBKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-3-15(2)30-18-8-6-17(7-9-18)21-25-22(29)19(26-27-21)10-11-20(28)24-14-16-5-4-12-23-13-16/h4-9,12-13,15H,3,10-11,14H2,1-2H3,(H,24,28)(H,25,27,29)/t15-/m0/s1.

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

3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 407.47 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 136836820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).