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

C24H20F3N5O4 — CID 90217380

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

methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (PubChem CID 90217380) has the molecular formula C24H20F3N5O4 and a molecular weight of 499.45 g/mol. Its IUPAC name is methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-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: methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• PubChem CID: 90217380
• Molecular Formula: C24H20F3N5O4
• Molecular Weight: 499.45 g/mol
• Exact Mass: 499.15
• IUPAC Name: methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CCO
• InChI: InChI=1S/C24H20F3N5O4/c1-13-19(21(34)36-2)20(18-7-6-14(12-28)10-15(18)8-9-33)32-22(29-30-23(32)35)31(13)17-5-3-4-16(11-17)24(25,26)27/h3-7,10-11,20,33H,8-9H2,1-2H3,(H,30,35)
• InChIKey: ALNVQIXWHDUETK-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 124.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.45
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-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 methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate (CID 90217380) is methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-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 methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-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 methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2C1c1ccc(C#N)cc1CCO.

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

The InChIKey is ALNVQIXWHDUETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4/c1-13-19(21(34)36-2)20(18-7-6-14(12-28)10-15(18)8-9-33)32-22(29-30-23(32)35)31(13)17-5-3-4-16(11-17)24(25,26)27/h3-7,10-11,20,33H,8-9H2,1-2H3,(H,30,35).

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

methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-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 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-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 90217380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).