methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C24H15BrF3N5O3 — CID 90217293

About methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 90217293) has the molecular formula C24H15BrF3N5O3 and a molecular weight of 558.31 g/mol. Its IUPAC name is methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 90217293
• Molecular Formula: C24H15BrF3N5O3
• Molecular Weight: 558.31 g/mol
• Exact Mass: 557.03
• IUPAC Name: methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C#CBr
• InChI: InChI=1S/C24H15BrF3N5O3/c1-13-19(21(34)36-2)20(18-7-6-14(12-29)10-15(18)8-9-25)33-22(30-31-23(33)35)32(13)17-5-3-4-16(11-17)24(26,27)28/h3-7,10-11,20H,1-2H3,(H,31,35)
• InChIKey: OIZFBQQBBMRSRI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 104.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.31
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 90217293) is methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1C#CBr.

What is the InChIKey of methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is OIZFBQQBBMRSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF3N5O3/c1-13-19(21(34)36-2)20(18-7-6-14(12-29)10-15(18)8-9-25)33-22(30-31-23(33)35)32(13)17-5-3-4-16(11-17)24(26,27)28/h3-7,10-11,20H,1-2H3,(H,31,35).

What are the key properties of methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 558.31 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 90217293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).