methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide

C33H27BrF3N7O3 — CID 118129792

About methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide

methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide (PubChem CID 118129792) has the molecular formula C33H27BrF3N7O3 and a molecular weight of 706.52 g/mol. Its IUPAC name is methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide.

Molecular Properties

• Compound Name: methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide
• PubChem CID: 118129792
• Molecular Formula: C33H27BrF3N7O3
• Molecular Weight: 706.52 g/mol
• Exact Mass: 705.13
• IUPAC Name: methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[n+]1ccn(-c2ccccc2)c1.[Br-]
• InChI: InChI=1S/C33H26F3N7O3.BrH/c1-21-28(30(44)46-2)29(43-31(38-39-32(43)45)42(21)26-10-6-7-24(18-26)33(34,35)36)27-12-11-22(19-37)17-23(27)13-14-40-15-16-41(20-40)25-8-4-3-5-9-25;/h3-12,15-18,20,29H,13-14H2,1-2H3;1H
• InChIKey: JSRNEXZQXWFGBK-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 112.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.52
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide?

The IUPAC name of methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide (CID 118129792) is methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide.

What is the SMILES notation for methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide?

The canonical SMILES for methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[n+]1ccn(-c2ccccc2)c1.[Br-].

What is the InChIKey of methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide?

The InChIKey is JSRNEXZQXWFGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N7O3.BrH/c1-21-28(30(44)46-2)29(43-31(38-39-32(43)45)42(21)26-10-6-7-24(18-26)33(34,35)36)27-12-11-22(19-37)17-23(27)13-14-40-15-16-41(20-40)25-8-4-3-5-9-25;/h3-12,15-18,20,29H,13-14H2,1-2H3;1H.

What are the key properties of methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide?

methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide has a molecular weight of 706.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-cyano-2-[2-(3-phenylimidazol-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide is sourced from PubChem (CID 118129792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).