(5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid

C24H20F3N5O3S — CID 166680219

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

(5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid (PubChem CID 166680219) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is (5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid
• PubChem CID: 166680219
• Molecular Formula: C24H20F3N5O3S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.12
• IUPAC Name: (5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid
• SMILES: CSCCc1cc(C#N)ccc1[C@@H]1C(C(=O)O)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21
• InChI: InChI=1S/C24H20F3N5O3S/c1-13-19(21(33)34)20(18-7-6-14(12-28)10-15(18)8-9-36-2)32-22(29-30-23(32)35)31(13)17-5-3-4-16(11-17)24(25,26)27/h3-7,10-11,20H,8-9H2,1-2H3,(H,30,35)(H,33,34)/t20-/m1/s1
• InChIKey: GQTXXQQDJMNEIX-HXUWFJFHSA-N
• XLogP: 4.47
• TPSA: 115.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid (CID 166680219) is (5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid.

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

The canonical SMILES for (5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid is CSCCc1cc(C#N)ccc1[C@@H]1C(C(=O)O)=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n21.

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

The InChIKey is GQTXXQQDJMNEIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-13-19(21(33)34)20(18-7-6-14(12-28)10-15(18)8-9-36-2)32-22(29-30-23(32)35)31(13)17-5-3-4-16(11-17)24(25,26)27/h3-7,10-11,20H,8-9H2,1-2H3,(H,30,35)(H,33,34)/t20-/m1/s1.

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

(5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid has a molecular weight of 515.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[4-cyano-2-(2-methylsulfanylethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 166680219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).