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

C24H20F3N5O4 — CID 129205009

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

3-hydroxypropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 129205009) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is 3-hydroxypropyl (5R)-5-(4-cyanophenyl)-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: 3-hydroxypropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 129205009
• Molecular Formula: C24H20F3N5O4
• Molecular Weight: 499.45 g/mol
• Exact Mass: 499.15
• IUPAC Name: 3-hydroxypropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OCCCO)[C@@H](c2ccc(C#N)cc2)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H20F3N5O4/c1-14-19(21(34)36-11-3-10-33)20(16-8-6-15(13-28)7-9-16)32-22(29-30-23(32)35)31(14)18-5-2-4-17(12-18)24(25,26)27/h2,4-9,12,20,33H,3,10-11H2,1H3,(H,30,35)/t20-/m1/s1
• InChIKey: JONUSJAQUAVKEW-HXUWFJFHSA-N
• XLogP: 3.40
• TPSA: 124.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl (5R)-5-(4-cyanophenyl)-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 3-hydroxypropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 129205009) is 3-hydroxypropyl (5R)-5-(4-cyanophenyl)-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 3-hydroxypropyl (5R)-5-(4-cyanophenyl)-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 3-hydroxypropyl (5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OCCCO)[C@@H](c2ccc(C#N)cc2)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is JONUSJAQUAVKEW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c1-14-19(21(34)36-11-3-10-33)20(16-8-6-15(13-28)7-9-16)32-22(29-30-23(32)35)31(14)18-5-2-4-17(12-18)24(25,26)27/h2,4-9,12,20,33H,3,10-11H2,1H3,(H,30,35)/t20-/m1/s1.

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

3-hydroxypropyl (5R)-5-(4-cyanophenyl)-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 499.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl (5R)-5-(4-cyanophenyl)-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 129205009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).