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

C19H15BrClN5O3 — CID 137129523

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

2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide (PubChem CID 137129523) has the molecular formula C19H15BrClN5O3 and a molecular weight of 476.72 g/mol. Its IUPAC name is 2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide
• PubChem CID: 137129523
• Molecular Formula: C19H15BrClN5O3
• Molecular Weight: 476.72 g/mol
• Exact Mass: 475.00
• IUPAC Name: 2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(Br)cc1[C@H]1CC(=O)Nc2ncnn21)Nc1cccc(Cl)c1
• InChI: InChI=1S/C19H15BrClN5O3/c20-11-4-5-16(29-9-18(28)24-13-3-1-2-12(21)7-13)14(6-11)15-8-17(27)25-19-22-10-23-26(15)19/h1-7,10,15H,8-9H2,(H,24,28)(H,22,23,25,27)/t15-/m1/s1
• InChIKey: WDHUUFXIXXYIAC-OAHLLOKOSA-N
• XLogP: 3.64
• 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	476.72
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide (CID 137129523) is 2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide is O=C(COc1ccc(Br)cc1[C@H]1CC(=O)Nc2ncnn21)Nc1cccc(Cl)c1.

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

The InChIKey is WDHUUFXIXXYIAC-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H15BrClN5O3/c20-11-4-5-16(29-9-18(28)24-13-3-1-2-12(21)7-13)14(6-11)15-8-17(27)25-19-22-10-23-26(15)19/h1-7,10,15H,8-9H2,(H,24,28)(H,22,23,25,27)/t15-/m1/s1.

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

2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide has a molecular weight of 476.72 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 137129523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).