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

C23H18F2N6O3 — CID 118556303

About 5-[4-cyano-2-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (PubChem CID 118556303) has the molecular formula C23H18F2N6O3 and a molecular weight of 464.43 g/mol. Its IUPAC name is 5-[4-cyano-2-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile
• PubChem CID: 118556303
• Molecular Formula: C23H18F2N6O3
• Molecular Weight: 464.43 g/mol
• Exact Mass: 464.14
• IUPAC Name: 5-[4-cyano-2-(1,2-dihydroxyethyl)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)cc2C(O)CO)n2c(n[nH]c2=O)N1c1cccc(C(F)F)c1
• InChI: InChI=1S/C23H18F2N6O3/c1-12-18(10-27)20(16-6-5-13(9-26)7-17(16)19(33)11-32)31-22(28-29-23(31)34)30(12)15-4-2-3-14(8-15)21(24)25/h2-8,19-21,32-33H,11H2,1H3,(H,29,34)
• InChIKey: KLJJIAFZEWOABW-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 141.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.43
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-cyano-2-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)phenyl]-8-[3-(difluoromethyl)phenyl]-7-methyl-3-oxo-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carbonitrile (CID 118556303) is 5-[4-cyano-2-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)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)cc2C(O)CO)n2c(n[nH]c2=O)N1c1cccc(C(F)F)c1.

What is the InChIKey of 5-[4-cyano-2-(1,2-dihydroxyethyl)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 KLJJIAFZEWOABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O3/c1-12-18(10-27)20(16-6-5-13(9-26)7-17(16)19(33)11-32)31-22(28-29-23(31)34)30(12)15-4-2-3-14(8-15)21(24)25/h2-8,19-21,32-33H,11H2,1H3,(H,29,34).

What are the key properties of 5-[4-cyano-2-(1,2-dihydroxyethyl)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-(1,2-dihydroxyethyl)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 464.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-cyano-2-(1,2-dihydroxyethyl)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 118556303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).