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

C21H28N4O4 — CID 136836824

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

3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (PubChem CID 136836824) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
• PubChem CID: 136836824
• Molecular Formula: C21H28N4O4
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.21
• IUPAC Name: 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
• SMILES: CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NC[C@@H]3CCCO3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C21H28N4O4/c1-3-14(2)29-16-8-6-15(7-9-16)20-23-21(27)18(24-25-20)10-11-19(26)22-13-17-5-4-12-28-17/h6-9,14,17H,3-5,10-13H2,1-2H3,(H,22,26)(H,23,25,27)/t14-,17-/m0/s1
• InChIKey: VYFYWUPRLUCVIP-YOEHRIQHSA-N
• XLogP: 2.24
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	2.24
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-[[(2S)-oxolan-2-yl]methyl]propanamide?

The IUPAC name of 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide (CID 136836824) is 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]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-[[(2S)-oxolan-2-yl]methyl]propanamide?

The canonical SMILES for 3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide is CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NC[C@@H]3CCCO3)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-[[(2S)-oxolan-2-yl]methyl]propanamide?

The InChIKey is VYFYWUPRLUCVIP-YOEHRIQHSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-3-14(2)29-16-8-6-15(7-9-16)20-23-21(27)18(24-25-20)10-11-19(26)22-13-17-5-4-12-28-17/h6-9,14,17H,3-5,10-13H2,1-2H3,(H,22,26)(H,23,25,27)/t14-,17-/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-[[(2S)-oxolan-2-yl]methyl]propanamide?

3-[3-[4-[(2S)-butan-2-yl]oxyphenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide has a molecular weight of 400.48 g/mol, XLogP of 2.24, 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-[[(2S)-oxolan-2-yl]methyl]propanamide is sourced from PubChem (CID 136836824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).