methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate

C31H27F3N6O5 — CID 90217381

About methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate

methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate (PubChem CID 90217381) has the molecular formula C31H27F3N6O5 and a molecular weight of 620.59 g/mol. Its IUPAC name is methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate.

Molecular Properties

• Compound Name: methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
• PubChem CID: 90217381
• Molecular Formula: C31H27F3N6O5
• Molecular Weight: 620.59 g/mol
• Exact Mass: 620.20
• IUPAC Name: methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CCC[n+]1ccccc1.O=C[O-]
• InChI: InChI=1S/C30H25F3N6O3.CH2O2/c1-19-25(27(40)42-2)26(24-12-11-20(18-34)16-21(24)8-7-15-37-13-4-3-5-14-37)39-28(35-36-29(39)41)38(19)23-10-6-9-22(17-23)30(31,32)33;2-1-3/h3-6,9-14,16-17,26H,7-8,15H2,1-2H3;1H,(H,2,3)
• InChIKey: CWHTULVLJMJMPV-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 148.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.59
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate (CID 90217381) is methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate.

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

The canonical SMILES for methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CCC[n+]1ccccc1.O=C[O-].

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

The InChIKey is CWHTULVLJMJMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O3.CH2O2/c1-19-25(27(40)42-2)26(24-12-11-20(18-34)16-21(24)8-7-15-37-13-4-3-5-14-37)39-28(35-36-29(39)41)38(19)23-10-6-9-22(17-23)30(31,32)33;2-1-3/h3-6,9-14,16-17,26H,7-8,15H2,1-2H3;1H,(H,2,3).

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

methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate has a molecular weight of 620.59 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-cyano-2-(3-pyridin-1-ium-1-ylpropyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate is sourced from PubChem (CID 90217381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).