methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

C26H24F3N5O5S — CID 71293440

About methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate

methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 71293440) has the molecular formula C26H24F3N5O5S and a molecular weight of 575.57 g/mol. Its IUPAC name is methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 71293440
• Molecular Formula: C26H24F3N5O5S
• Molecular Weight: 575.57 g/mol
• Exact Mass: 575.15
• IUPAC Name: methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(CCCS(C)(=O)=O)c(=O)n2C1c1ccc(C#N)cc1
• InChI: InChI=1S/C26H24F3N5O5S/c1-16-21(23(35)39-2)22(18-10-8-17(15-30)9-11-18)34-24(31-32(25(34)36)12-5-13-40(3,37)38)33(16)20-7-4-6-19(14-20)26(27,28)29/h4,6-11,14,22H,5,12-13H2,1-3H3
• InChIKey: BJSBFMLMYZDPPK-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 127.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.57
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 71293440) is methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nn(CCCS(C)(=O)=O)c(=O)n2C1c1ccc(C#N)cc1.

What is the InChIKey of methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

The InChIKey is BJSBFMLMYZDPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O5S/c1-16-21(23(35)39-2)22(18-10-8-17(15-30)9-11-18)34-24(31-32(25(34)36)12-5-13-40(3,37)38)33(16)20-7-4-6-19(14-20)26(27,28)29/h4,6-11,14,22H,5,12-13H2,1-3H3.

What are the key properties of methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate?

methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate has a molecular weight of 575.57 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-cyanophenyl)-7-methyl-2-(3-methylsulfonylpropyl)-3-oxo-8-[3-(trifluoromethyl)phenyl]-5H-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 71293440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).