N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

C21H17ClFN5O3 — CID 51363577

About N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide

N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (PubChem CID 51363577) has the molecular formula C21H17ClFN5O3 and a molecular weight of 441.85 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• PubChem CID: 51363577
• Molecular Formula: C21H17ClFN5O3
• Molecular Weight: 441.85 g/mol
• Exact Mass: 441.10
• IUPAC Name: N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide
• SMILES: COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(Cl)cc4F)c(=O)n3c(C)n2)cc1
• InChI: InChI=1S/C21H17ClFN5O3/c1-12-24-18(13-3-6-15(31-2)7-4-13)10-19-26-27(21(30)28(12)19)11-20(29)25-17-8-5-14(22)9-16(17)23/h3-10H,11H2,1-2H3,(H,25,29)
• InChIKey: ZXNKENSLKWGDOA-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.85
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide (CID 51363577) is N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is COc1ccc(-c2cc3nn(CC(=O)Nc4ccc(Cl)cc4F)c(=O)n3c(C)n2)cc1.

What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

The InChIKey is ZXNKENSLKWGDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3/c1-12-24-18(13-3-6-15(31-2)7-4-13)10-19-26-27(21(30)28(12)19)11-20(29)25-17-8-5-14(22)9-16(17)23/h3-10H,11H2,1-2H3,(H,25,29).

What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide?

N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide has a molecular weight of 441.85 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-fluorophenyl)-2-[7-(4-methoxyphenyl)-5-methyl-3-oxo-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 51363577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).