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

C23H16BrF3N6O — CID 118556328

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

(5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 118556328) has the molecular formula C23H16BrF3N6O and a molecular weight of 529.32 g/mol. Its IUPAC name is (5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-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: (5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
• PubChem CID: 118556328
• Molecular Formula: C23H16BrF3N6O
• Molecular Weight: 529.32 g/mol
• Exact Mass: 528.05
• IUPAC Name: (5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-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@@H](c2ccc(C#N)cc2CCBr)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H16BrF3N6O/c1-13-19(12-29)20(18-6-5-14(11-28)9-15(18)7-8-24)33-21(30-31-22(33)34)32(13)17-4-2-3-16(10-17)23(25,26)27/h2-6,9-10,20H,7-8H2,1H3,(H,31,34)/t20-/m1/s1
• InChIKey: XRMOTEVZWQABLQ-HXUWFJFHSA-N
• XLogP: 4.94
• TPSA: 101.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.32
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-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 (5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 118556328) is (5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-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 (5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-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 (5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-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@@H](c2ccc(C#N)cc2CCBr)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is XRMOTEVZWQABLQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H16BrF3N6O/c1-13-19(12-29)20(18-6-5-14(11-28)9-15(18)7-8-24)33-21(30-31-22(33)34)32(13)17-4-2-3-16(10-17)23(25,26)27/h2-6,9-10,20H,7-8H2,1H3,(H,31,34)/t20-/m1/s1.

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

(5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-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 529.32 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-(2-bromoethyl)-4-cyanophenyl]-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 118556328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).