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

C25H18FN9 — CID 66979514

IUPAC4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
SMILESCCC1c2nncn2-c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccc(C#N)cc1
InChIInChI=1S/C25H18FN9/c1-2-20-24-32-30-15-34(24)21-14-29-25(31-23(21)35(20)19-9-3-16(13-27)4-10-19)33-12-11-28-22(33)17-5-7-18(26)8-6-17/h3-12,14-15,20H,2H2,1H3
InChIKeyIJKLNZXXOWFKMR-UHFFFAOYSA-N
MW463.48 g/mol
LogP4.52
Rot. Bonds4

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

4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile (PubChem CID 66979514) has the molecular formula C25H18FN9 and a molecular weight of 463.48 g/mol. Its IUPAC name is 4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
PubChem CID66979514
Molecular FormulaC25H18FN9
Molecular Weight463.48 g/mol
Exact Mass463.17
IUPAC Name4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
SMILESCCC1c2nncn2-c2cnc(-n3ccnc3-c3ccc(F)cc3)nc2N1c1ccc(C#N)cc1
InChIInChI=1S/C25H18FN9/c1-2-20-24-32-30-15-34(24)21-14-29-25(31-23(21)35(20)19-9-3-16(13-27)4-10-19)33-12-11-28-22(33)17-5-7-18(26)8-6-17/h3-12,14-15,20H,2H2,1H3
InChIKeyIJKLNZXXOWFKMR-UHFFFAOYSA-N
XLogP4.52
TPSA101.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
CID 66979737
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-5-(2-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979989
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979445
4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
CID 66979779
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(4-methylphenyl)-7H-pteridin-6-one
CID 163636551
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-phenyl-7H-pteridin-6-one
CID 58405510
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499320
4-ethyl-7-(2-phenylimidazol-1-yl)-5-pyrrolidin-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979936
(4R)-5-cyclopentyl-4-ethyl-7-(2-pyridin-4-ylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979410
(4R)-5-cyclopentyl-4-ethyl-7-(2-phenylimidazol-1-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499387
4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-1-methyl-5-(1H-pyrazol-5-yl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67122043
(7R)-7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(1-methylpyrazol-4-yl)-7H-pteridin-6-one
CID 53261787

Frequently Asked Questions

What is the IUPAC name of 4-[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 4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile (CID 66979514) is 4-[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 4-[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 4-[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)nc2N1c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile?
The InChIKey is IJKLNZXXOWFKMR-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)19-9-3-16(13-27)4-10-19)33-12-11-28-22(33)17-5-7-18(26)8-6-17/h3-12,14-15,20H,2H2,1H3.
What are the key properties of 4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile?
4-[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 4-[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 66979514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).