5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

C24H19F3N6O3S — CID 118556338

About 5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile

5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 118556338) has the molecular formula C24H19F3N6O3S and a molecular weight of 528.52 g/mol. Its IUPAC name is 5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
• PubChem CID: 118556338
• Molecular Formula: C24H19F3N6O3S
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.12
• IUPAC Name: 5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
• SMILES: CC1=C(C#N)C(c2ccc(C#N)cc2CCS(C)(=O)=O)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H19F3N6O3S/c1-14-20(13-29)21(19-7-6-15(12-28)10-16(19)8-9-37(2,35)36)33-22(30-31-23(33)34)32(14)18-5-3-4-17(11-18)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,31,34)
• InChIKey: WFISPRBHCIDGOJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 135.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 118556338) is 5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

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

The canonical SMILES for 5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is CC1=C(C#N)C(c2ccc(C#N)cc2CCS(C)(=O)=O)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is WFISPRBHCIDGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O3S/c1-14-20(13-29)21(19-7-6-15(12-28)10-16(19)8-9-37(2,35)36)33-22(30-31-23(33)34)32(14)18-5-3-4-17(11-18)24(25,26)27/h3-7,10-11,21H,8-9H2,1-2H3,(H,31,34).

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

5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 528.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-cyano-2-(2-methylsulfonylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 118556338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).