[(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate

C22H16F3N5O4 — CID 122668630

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

[(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate (PubChem CID 122668630) has the molecular formula C22H16F3N5O4 and a molecular weight of 471.40 g/mol. Its IUPAC name is [(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate.

Molecular Properties

• Compound Name: [(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate
• PubChem CID: 122668630
• Molecular Formula: C22H16F3N5O4
• Molecular Weight: 471.40 g/mol
• Exact Mass: 471.12
• IUPAC Name: [(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate
• SMILES: COC(=O)OC1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1
• InChI: InChI=1S/C22H16F3N5O4/c1-12-18(34-21(32)33-2)17(14-8-6-13(11-26)7-9-14)30-19(27-28-20(30)31)29(12)16-5-3-4-15(10-16)22(23,24)25/h3-10,17H,1-2H3,(H,28,31)/t17-/m1/s1
• InChIKey: MXVBTNWOVGMXHJ-QGZVFWFLSA-N
• XLogP: 4.22
• TPSA: 113.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.40
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate?

The IUPAC name of [(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate (CID 122668630) is [(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate.

What is the SMILES notation for [(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate?

The canonical SMILES for [(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate is COC(=O)OC1=C(C)N(c2cccc(C(F)(F)F)c2)c2n[nH]c(=O)n2[C@@H]1c1ccc(C#N)cc1.

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

The InChIKey is MXVBTNWOVGMXHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H16F3N5O4/c1-12-18(34-21(32)33-2)17(14-8-6-13(11-26)7-9-14)30-19(27-28-20(30)31)29(12)16-5-3-4-15(10-16)22(23,24)25/h3-10,17H,1-2H3,(H,28,31)/t17-/m1/s1.

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

[(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate has a molecular weight of 471.40 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-5-(4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl] methyl carbonate is sourced from PubChem (CID 122668630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).