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

C25H24ClN5O2 — CID 50753071

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

N-(3-chloro-4-methylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 50753071) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• PubChem CID: 50753071
• Molecular Formula: C25H24ClN5O2
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.16
• IUPAC Name: N-(3-chloro-4-methylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
• SMILES: C=CCn1c(C)c(CCC(=O)Nc2ccc(C)c(Cl)c2)c(=O)n2nc(-c3ccccc3)nc12
• InChI: InChI=1S/C25H24ClN5O2/c1-4-14-30-17(3)20(12-13-22(32)27-19-11-10-16(2)21(26)15-19)24(33)31-25(30)28-23(29-31)18-8-6-5-7-9-18/h4-11,15H,1,12-14H2,2-3H3,(H,27,32)
• InChIKey: RHOPMQFVFXYBBO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	4.59
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)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 50753071) is N-(3-chloro-4-methylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

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

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

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

The InChIKey is RHOPMQFVFXYBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-4-14-30-17(3)20(12-13-22(32)27-19-11-10-16(2)21(26)15-19)24(33)31-25(30)28-23(29-31)18-8-6-5-7-9-18/h4-11,15H,1,12-14H2,2-3H3,(H,27,32).

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

N-(3-chloro-4-methylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 461.95 g/mol, XLogP of 4.59, 7 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)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 50753071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).