3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile

C25H18FN9 — CID 66979737

About 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile

3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile (PubChem CID 66979737) has the molecular formula C25H18FN9 and a molecular weight of 463.48 g/mol. Its IUPAC name is 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
• PubChem CID: 66979737
• Molecular Formula: C25H18FN9
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.17
• IUPAC Name: 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
• SMILES: CCC1c2nncn2-c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cccc(C#N)c1
• InChI: InChI=1S/C25H18FN9/c1-2-20-24-32-30-15-34(24)21-14-29-25(31-23(21)35(20)19-5-3-4-16(12-19)13-27)33-11-10-28-22(33)17-6-8-18(26)9-7-17/h3-12,14-15,20H,2H2,1H3
• InChIKey: JREFOQZFYJZGBJ-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 101.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile?

The IUPAC name of 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile (CID 66979737) is 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile.

What is the SMILES notation for 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile?

The canonical SMILES for 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile is CCC1c2nncn2-c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1cccc(C#N)c1.

What is the InChIKey of 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile?

The InChIKey is JREFOQZFYJZGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN9/c1-2-20-24-32-30-15-34(24)21-14-29-25(31-23(21)35(20)19-5-3-4-16(12-19)13-27)33-11-10-28-22(33)17-6-8-18(26)9-7-17/h3-12,14-15,20H,2H2,1H3.

What are the key properties of 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile?

3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile has a molecular weight of 463.48 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile is sourced from PubChem (CID 66979737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).