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

C25H17FN8S — CID 66979779

IUPAC4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
SMILESCCC1c2nncn2-c2cnc(-c3cnsc3-c3ccc(F)cc3)nc2N1c1ccc(C#N)cc1
InChIInChI=1S/C25H17FN8S/c1-2-20-25-32-29-14-33(25)21-13-28-23(19-12-30-35-22(19)16-5-7-17(26)8-6-16)31-24(21)34(20)18-9-3-15(11-27)4-10-18/h3-10,12-14,20H,2H2,1H3
InChIKeyRVAKUOSLTNSRJB-UHFFFAOYSA-N
MW480.53 g/mol
LogP5.46
Rot. Bonds4

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

4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile (PubChem CID 66979779) has the molecular formula C25H17FN8S and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
PubChem CID66979779
Molecular FormulaC25H17FN8S
Molecular Weight480.53 g/mol
Exact Mass480.13
IUPAC Name4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
SMILESCCC1c2nncn2-c2cnc(-c3cnsc3-c3ccc(F)cc3)nc2N1c1ccc(C#N)cc1
InChIInChI=1S/C25H17FN8S/c1-2-20-25-32-29-14-33(25)21-13-28-23(19-12-30-35-22(19)16-5-7-17(26)8-6-16)31-24(21)34(20)18-9-3-15(11-27)4-10-18/h3-10,12-14,20H,2H2,1H3
InChIKeyRVAKUOSLTNSRJB-UHFFFAOYSA-N
XLogP5.46
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
CID 66979514
3-[7-ethyl-2-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-5-methyl-6-oxo-7H-pteridin-8-yl]benzonitrile
CID 58405370
4-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-5-(4-fluorophenyl)-1,2-thiazole
CID 123416954
3-[4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
CID 66979737
5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
CID 67499705
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
2-[4-[4-ethyl-5-(1-methylpyrazol-4-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1H-pyrazol-5-yl]-1,3-thiazole
CID 66979468
4-ethyl-5-(1-methylpyrazol-3-yl)-7-(3-phenyl-4-pyridinyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979961
(4R)-4-ethyl-5-propan-2-yl-7-[4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979585
4-ethyl-5-phenyl-N-[(1S)-1-phenylethyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-amine
CID 66712962
2-[4-[(4R)-4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
CID 66979556
5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole
CID 123763031

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile?
The IUPAC name of 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) is 4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile.
What is the SMILES notation for 4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile?
The canonical SMILES for 4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile is CCC1c2nncn2-c2cnc(-c3cnsc3-c3ccc(F)cc3)nc2N1c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile?
The InChIKey is RVAKUOSLTNSRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN8S/c1-2-20-25-32-29-14-33(25)21-13-28-23(19-12-30-35-22(19)16-5-7-17(26)8-6-16)31-24(21)34(20)18-9-3-15(11-27)4-10-18/h3-10,12-14,20H,2H2,1H3.
What are the key properties of 4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile?
4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile has a molecular weight of 480.53 g/mol, XLogP of 5.46, 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-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile is sourced from PubChem (CID 66979779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).