methyl 5-[4-cyano-2-[2-(3-methylpyridin-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

C30H26F3N6O3+ — CID 90217247

About methyl 5-[4-cyano-2-[2-(3-methylpyridin-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

methyl 5-[4-cyano-2-[2-(3-methylpyridin-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 (PubChem CID 90217247) has the molecular formula C30H26F3N6O3+ and a molecular weight of 575.57 g/mol. Its IUPAC name is methyl 5-[4-cyano-2-[2-(3-methylpyridin-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.

Molecular Properties

• Compound Name: methyl 5-[4-cyano-2-[2-(3-methylpyridin-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
• PubChem CID: 90217247
• Molecular Formula: C30H26F3N6O3+
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.20
• IUPAC Name: methyl 5-[4-cyano-2-[2-(3-methylpyridin-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
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[n+]1cccc(C)c1
• InChI: InChI=1S/C30H25F3N6O3/c1-18-6-5-12-37(17-18)13-11-21-14-20(16-34)9-10-24(21)26-25(27(40)42-3)19(2)38(28-35-36-29(41)39(26)28)23-8-4-7-22(15-23)30(31,32)33/h4-10,12,14-15,17,26H,11,13H2,1-3H3/p+1
• InChIKey: MIEPLIARJMQSBZ-UHFFFAOYSA-O
• XLogP: 4.49
• TPSA: 107.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methylpyridin-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?

The IUPAC name of methyl 5-[4-cyano-2-[2-(3-methylpyridin-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 (CID 90217247) is methyl 5-[4-cyano-2-[2-(3-methylpyridin-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.

What is the SMILES notation for methyl 5-[4-cyano-2-[2-(3-methylpyridin-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?

The canonical SMILES for methyl 5-[4-cyano-2-[2-(3-methylpyridin-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 is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CC[n+]1cccc(C)c1.

What is the InChIKey of methyl 5-[4-cyano-2-[2-(3-methylpyridin-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?

The InChIKey is MIEPLIARJMQSBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H25F3N6O3/c1-18-6-5-12-37(17-18)13-11-21-14-20(16-34)9-10-24(21)26-25(27(40)42-3)19(2)38(28-35-36-29(41)39(26)28)23-8-4-7-22(15-23)30(31,32)33/h4-10,12,14-15,17,26H,11,13H2,1-3H3/p+1.

What are the key properties of methyl 5-[4-cyano-2-[2-(3-methylpyridin-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?

methyl 5-[4-cyano-2-[2-(3-methylpyridin-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 has a molecular weight of 575.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-cyano-2-[2-(3-methylpyridin-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 is sourced from PubChem (CID 90217247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).