5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine

C18H19F3N8 — CID 66979954

IUPAC5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1c2nncn2-c2cnc(-n3ccnc3C(F)(F)F)nc2N1C1CCCC1
InChIInChI=1S/C18H19F3N8/c1-2-12-15-26-24-10-28(15)13-9-23-17(27-8-7-22-16(27)18(19,20)21)25-14(13)29(12)11-5-3-4-6-11/h7-12H,2-6H2,1H3
InChIKeyBYKIILMIDVSTRH-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.48
Rot. Bonds3

About 5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine

5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 66979954) has the molecular formula C18H19F3N8 and a molecular weight of 404.40 g/mol. Its IUPAC name is 5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID66979954
Molecular FormulaC18H19F3N8
Molecular Weight404.40 g/mol
Exact Mass404.17
IUPAC Name5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1c2nncn2-c2cnc(-n3ccnc3C(F)(F)F)nc2N1C1CCCC1
InChIInChI=1S/C18H19F3N8/c1-2-12-15-26-24-10-28(15)13-9-23-17(27-8-7-22-16(27)18(19,20)21)25-14(13)29(12)11-5-3-4-6-11/h7-12H,2-6H2,1H3
InChIKeyBYKIILMIDVSTRH-UHFFFAOYSA-N
XLogP3.48
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-(2-Methylimidazol-1-yl)-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidine
CID 53183292
(4S)-7-imidazol-1-yl-1-methyl-4-(2,2,2-trifluoroethyl)-5-(3,3,3-trifluoropropyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 56959269
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979602
5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979605
14-Imidazol-1-yl-7-(2,2,2-trifluoroethyl)-2,4,5,11,13,15-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,12,14-pentaene
CID 66979835
(4R)-5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979953
14-Imidazol-1-yl-3-methyl-7-(2,2,2-trifluoroethyl)-2,4,5,11,13,15-hexazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,12,14-pentaene
CID 67498360
(4R)-5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498922
5-(3,3-difluorocyclobutyl)-4-ethyl-7-imidazol-1-yl-1-methyl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67498923
(4R)-5-cyclopentyl-4-ethyl-1-methyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499620
5-cyclopentyl-4-ethyl-1-methyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 67499624
(Z)-N'-[(4R)-4-(2-fluoroethyl)-1-methyl-5-propyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-N-methylethene-1,2-diamine
CID 68094904

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of 5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 66979954) is 5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for 5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for 5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine is CCC1c2nncn2-c2cnc(-n3ccnc3C(F)(F)F)nc2N1C1CCCC1.
What is the InChIKey of 5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is BYKIILMIDVSTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N8/c1-2-12-15-26-24-10-28(15)13-9-23-17(27-8-7-22-16(27)18(19,20)21)25-14(13)29(12)11-5-3-4-6-11/h7-12H,2-6H2,1H3.
What are the key properties of 5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine?
5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 404.40 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-4-ethyl-7-[2-(trifluoromethyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 66979954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).