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

C20H18ClN5O3 — CID 137168230

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

N-(5-chloro-2-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (PubChem CID 137168230) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[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-(5-chloro-2-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
• PubChem CID: 137168230
• Molecular Formula: C20H18ClN5O3
• Molecular Weight: 411.85 g/mol
• Exact Mass: 411.11
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)COc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1
• InChI: InChI=1S/C20H18ClN5O3/c1-12-2-5-14(21)8-16(12)24-19(28)10-29-15-6-3-13(4-7-15)17-9-18(27)25-20-22-11-23-26(17)20/h2-8,11,17H,9-10H2,1H3,(H,24,28)(H,22,23,25,27)/t17-/m0/s1
• InChIKey: NOBQGVIIXUEHIC-KRWDZBQOSA-N
• XLogP: 3.19
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.85
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[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-(5-chloro-2-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (CID 137168230) is N-(5-chloro-2-methylphenyl)-2-[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-(5-chloro-2-methylphenyl)-2-[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-(5-chloro-2-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is Cc1ccc(Cl)cc1NC(=O)COc1ccc([C@@H]2CC(=O)Nc3ncnn32)cc1.

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

The InChIKey is NOBQGVIIXUEHIC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-12-2-5-14(21)8-16(12)24-19(28)10-29-15-6-3-13(4-7-15)17-9-18(27)25-20-22-11-23-26(17)20/h2-8,11,17H,9-10H2,1H3,(H,24,28)(H,22,23,25,27)/t17-/m0/s1.

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

N-(5-chloro-2-methylphenyl)-2-[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 411.85 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[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 137168230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).