N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

C24H22ClN5O2 — CID 53048606

About N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide

N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (PubChem CID 53048606) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
• PubChem CID: 53048606
• Molecular Formula: C24H22ClN5O2
• Molecular Weight: 447.93 g/mol
• Exact Mass: 447.15
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
• SMILES: C=CCn1c(C)c(CC(=O)Nc2ccc(C)c(Cl)c2)c(=O)n2nc(-c3ccccc3)nc12
• InChI: InChI=1S/C24H22ClN5O2/c1-4-12-29-16(3)19(14-21(31)26-18-11-10-15(2)20(25)13-18)23(32)30-24(29)27-22(28-30)17-8-6-5-7-9-17/h4-11,13H,1,12,14H2,2-3H3,(H,26,31)
• InChIKey: YJUUHYLFWPCUIY-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.93
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide (CID 53048606) is N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide.

What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is C=CCn1c(C)c(CC(=O)Nc2ccc(C)c(Cl)c2)c(=O)n2nc(-c3ccccc3)nc12.

What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

The InChIKey is YJUUHYLFWPCUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-4-12-29-16(3)19(14-21(31)26-18-11-10-15(2)20(25)13-18)23(32)30-24(29)27-22(28-30)17-8-6-5-7-9-17/h4-11,13H,1,12,14H2,2-3H3,(H,26,31).

What are the key properties of N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide?

N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide has a molecular weight of 447.93 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide is sourced from PubChem (CID 53048606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).