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

C25H24ClN5O2 — CID 53048699

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

N-(5-chloro-2-methylphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (PubChem CID 53048699) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
• PubChem CID: 53048699
• Molecular Formula: C25H24ClN5O2
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.16
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
• SMILES: C=CCn1c(C)c(CC(=O)Nc2cc(Cl)ccc2C)c(=O)n2nc(-c3ccc(C)cc3)nc12
• InChI: InChI=1S/C25H24ClN5O2/c1-5-12-30-17(4)20(14-22(32)27-21-13-19(26)11-8-16(21)3)24(33)31-25(30)28-23(29-31)18-9-6-15(2)7-10-18/h5-11,13H,1,12,14H2,2-4H3,(H,27,32)
• InChIKey: LWLCHSZOBUYPBR-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	4.50
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-(5-chloro-2-methylphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide (CID 53048699) is N-(5-chloro-2-methylphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is C=CCn1c(C)c(CC(=O)Nc2cc(Cl)ccc2C)c(=O)n2nc(-c3ccc(C)cc3)nc12.

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

The InChIKey is LWLCHSZOBUYPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-5-12-30-17(4)20(14-22(32)27-21-13-19(26)11-8-16(21)3)24(33)31-25(30)28-23(29-31)18-9-6-15(2)7-10-18/h5-11,13H,1,12,14H2,2-4H3,(H,27,32).

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

N-(5-chloro-2-methylphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide has a molecular weight of 461.95 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 53048699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).