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

C35H29F3N6O6S — CID 90217286

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

4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 90217286) has the molecular formula C35H29F3N6O6S and a molecular weight of 718.71 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)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: 4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 90217286
• Molecular Formula: C35H29F3N6O6S
• Molecular Weight: 718.71 g/mol
• Exact Mass: 718.18
• IUPAC Name: 4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)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)cc1C[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C28H21F3N6O3.C7H8O3S/c1-17-23(25(38)40-2)24(22-10-9-18(15-32)13-19(22)16-35-11-4-3-5-12-35)37-26(33-34-27(37)39)36(17)21-8-6-7-20(14-21)28(29,30)31;1-6-2-4-7(5-3-6)11(8,9)10/h3-14,24H,16H2,1-2H3;2-5H,1H3,(H,8,9,10)
• InChIKey: RQOBKGPZGKCRCP-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 165.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	718.71
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)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 4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 90217286) is 4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)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 4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)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 4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)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)cc1C[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)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 RQOBKGPZGKCRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N6O3.C7H8O3S/c1-17-23(25(38)40-2)24(22-10-9-18(15-32)13-19(22)16-35-11-4-3-5-12-35)37-26(33-34-27(37)39)36(17)21-8-6-7-20(14-21)28(29,30)31;1-6-2-4-7(5-3-6)11(8,9)10/h3-14,24H,16H2,1-2H3;2-5H,1H3,(H,8,9,10).

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

4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)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 718.71 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonate;methyl 5-[4-cyano-2-(pyridin-1-ium-1-ylmethyl)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 90217286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).