4-methylbenzenesulfonate;methyl (5R)-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

C37H33F3N6O6S — CID 169429358

About 4-methylbenzenesulfonate;methyl (5R)-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

4-methylbenzenesulfonate;methyl (5R)-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 (PubChem CID 169429358) has the molecular formula C37H33F3N6O6S and a molecular weight of 746.77 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;methyl (5R)-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.

Molecular Properties

• Compound Name: 4-methylbenzenesulfonate;methyl (5R)-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
• PubChem CID: 169429358
• Molecular Formula: C37H33F3N6O6S
• Molecular Weight: 746.77 g/mol
• Exact Mass: 746.21
• IUPAC Name: 4-methylbenzenesulfonate;methyl (5R)-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
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1CCC[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C30H25F3N6O3.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,9-14,16-17,26H,7-8,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/t26-;/m1./s1
• InChIKey: ADMDCRXDKJJLBE-UFTMZEDQSA-N
• XLogP: 5.47
• TPSA: 165.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.77
LogP ≤ 5	5.47
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 (5R)-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?

The IUPAC name of 4-methylbenzenesulfonate;methyl (5R)-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 (CID 169429358) is 4-methylbenzenesulfonate;methyl (5R)-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.

What is the SMILES notation for 4-methylbenzenesulfonate;methyl (5R)-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?

The canonical SMILES for 4-methylbenzenesulfonate;methyl (5R)-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 is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1CCC[n+]1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of 4-methylbenzenesulfonate;methyl (5R)-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?

The InChIKey is ADMDCRXDKJJLBE-UFTMZEDQSA-N. The full InChI is InChI=1S/C30H25F3N6O3.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h3-6,9-14,16-17,26H,7-8,15H2,1-2H3;2-5H,1H3,(H,8,9,10)/t26-;/m1./s1.

What are the key properties of 4-methylbenzenesulfonate;methyl (5R)-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?

4-methylbenzenesulfonate;methyl (5R)-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 has a molecular weight of 746.77 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylbenzenesulfonate;methyl (5R)-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 is sourced from PubChem (CID 169429358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).