N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide

C21H20ClN5O4 — CID 137129562

About N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide

N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (PubChem CID 137129562) has the molecular formula C21H20ClN5O4 and a molecular weight of 441.88 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
• PubChem CID: 137129562
• Molecular Formula: C21H20ClN5O4
• Molecular Weight: 441.88 g/mol
• Exact Mass: 441.12
• IUPAC Name: N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
• SMILES: CCOc1cc([C@@H]2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C21H20ClN5O4/c1-2-30-18-8-13(16-10-19(28)26-21-23-12-24-27(16)21)6-7-17(18)31-11-20(29)25-15-5-3-4-14(22)9-15/h3-9,12,16H,2,10-11H2,1H3,(H,25,29)(H,23,24,26,28)/t16-/m0/s1
• InChIKey: SWZVFPHIRMLWSN-INIZCTEOSA-N
• XLogP: 3.28
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.88
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (CID 137129562) is N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is CCOc1cc([C@@H]2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1cccc(Cl)c1.

What is the InChIKey of N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

The InChIKey is SWZVFPHIRMLWSN-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20ClN5O4/c1-2-30-18-8-13(16-10-19(28)26-21-23-12-24-27(16)21)6-7-17(18)31-11-20(29)25-15-5-3-4-14(22)9-15/h3-9,12,16H,2,10-11H2,1H3,(H,25,29)(H,23,24,26,28)/t16-/m0/s1.

What are the key properties of N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?

N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide has a molecular weight of 441.88 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is sourced from PubChem (CID 137129562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).