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

C21H13F3N6O — CID 118586356

About (5R)-5-(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-(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 118586356) has the molecular formula C21H13F3N6O and a molecular weight of 422.37 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]pyrimidine-6-carbonitrile.

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]pyrimidine-6-carbonitrile
• PubChem CID: 118586356
• Molecular Formula: C21H13F3N6O
• Molecular Weight: 422.37 g/mol
• Exact Mass: 422.11
• IUPAC Name: (5R)-5-(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)cc2)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H13F3N6O/c1-12-17(11-26)18(14-7-5-13(10-25)6-8-14)30-19(27-28-20(30)31)29(12)16-4-2-3-15(9-16)21(22,23)24/h2-9,18H,1H3,(H,28,31)/t18-/m1/s1
• InChIKey: IILJZIPONPIQLL-GOSISDBHSA-N
• XLogP: 4.00
• TPSA: 101.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.37
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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]pyrimidine-6-carbonitrile?

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]pyrimidine-6-carbonitrile (CID 118586356) is (5R)-5-(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-(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-(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)cc2)n2c(n[nH]c2=O)N1c1cccc(C(F)(F)F)c1.

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]pyrimidine-6-carbonitrile?

The InChIKey is IILJZIPONPIQLL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H13F3N6O/c1-12-17(11-26)18(14-7-5-13(10-25)6-8-14)30-19(27-28-20(30)31)29(12)16-4-2-3-15(9-16)21(22,23)24/h2-9,18H,1H3,(H,28,31)/t18-/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]pyrimidine-6-carbonitrile?

(5R)-5-(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 422.37 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 6 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]pyrimidine-6-carbonitrile is sourced from PubChem (CID 118586356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).