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

C23H18F2N6O2 — CID 118556321

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

5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 118556321) has the molecular formula C23H18F2N6O2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
• PubChem CID: 118556321
• Molecular Formula: C23H18F2N6O2
• Molecular Weight: 448.43 g/mol
• Exact Mass: 448.15
• IUPAC Name: 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
• SMILES: CC1=C(C#N)C(c2ccc(C#N)cc2CCO)n2c(n[nH]c2=O)N1c1cccc(C(F)F)c1
• InChI: InChI=1S/C23H18F2N6O2/c1-13-19(12-27)20(18-6-5-14(11-26)9-15(18)7-8-32)31-22(28-29-23(31)33)30(13)17-4-2-3-16(10-17)21(24)25/h2-6,9-10,20-21,32H,7-8H2,1H3,(H,29,33)
• InChIKey: CNCHZHFDRPVZKA-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 121.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.43
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 118556321) is 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile.

What is the SMILES notation for 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile?

The canonical SMILES for 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is CC1=C(C#N)C(c2ccc(C#N)cc2CCO)n2c(n[nH]c2=O)N1c1cccc(C(F)F)c1.

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

The InChIKey is CNCHZHFDRPVZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O2/c1-13-19(12-27)20(18-6-5-14(11-26)9-15(18)7-8-32)31-22(28-29-23(31)33)30(13)17-4-2-3-16(10-17)21(24)25/h2-6,9-10,20-21,32H,7-8H2,1H3,(H,29,33).

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

5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile has a molecular weight of 448.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 118556321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).