N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

C20H17ClN6O2 — CID 53201500

About N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide

N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (PubChem CID 53201500) has the molecular formula C20H17ClN6O2 and a molecular weight of 408.85 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
• PubChem CID: 53201500
• Molecular Formula: C20H17ClN6O2
• Molecular Weight: 408.85 g/mol
• Exact Mass: 408.11
• IUPAC Name: N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
• SMILES: Cc1ccc(Nc2ccn3c(=O)n(CC(=O)Nc4ccccc4Cl)nc3n2)cc1
• InChI: InChI=1S/C20H17ClN6O2/c1-13-6-8-14(9-7-13)22-17-10-11-26-19(24-17)25-27(20(26)29)12-18(28)23-16-5-3-2-4-15(16)21/h2-11H,12H2,1H3,(H,23,28)(H,22,24,25)
• InChIKey: HZIOVBXLRKVDBG-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 93.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.85
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?

The IUPAC name of N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide (CID 53201500) is N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is Cc1ccc(Nc2ccn3c(=O)n(CC(=O)Nc4ccccc4Cl)nc3n2)cc1.

What is the InChIKey of N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?

The InChIKey is HZIOVBXLRKVDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2/c1-13-6-8-14(9-7-13)22-17-10-11-26-19(24-17)25-27(20(26)29)12-18(28)23-16-5-3-2-4-15(16)21/h2-11H,12H2,1H3,(H,23,28)(H,22,24,25).

What are the key properties of N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide?

N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide has a molecular weight of 408.85 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 53201500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).