7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

C13H14ClFN6 — CID 87223285

IUPAC7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1c2nncn2-c2cnc(Cl)nc2N1C1CC(F)C1
InChIInChI=1S/C13H14ClFN6/c1-2-9-12-19-17-6-20(12)10-5-16-13(14)18-11(10)21(9)8-3-7(15)4-8/h5-9H,2-4H2,1H3
InChIKeyGCVAKYYKBIXKRM-UHFFFAOYSA-N
MW308.75 g/mol
LogP2.48
Rot. Bonds2

About 7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine

7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (PubChem CID 87223285) has the molecular formula C13H14ClFN6 and a molecular weight of 308.75 g/mol. Its IUPAC name is 7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.

Molecular Properties

Compound Name7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
PubChem CID87223285
Molecular FormulaC13H14ClFN6
Molecular Weight308.75 g/mol
Exact Mass308.10
IUPAC Name7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine
SMILESCCC1c2nncn2-c2cnc(Cl)nc2N1C1CC(F)C1
InChIInChI=1S/C13H14ClFN6/c1-2-9-12-19-17-6-20(12)10-5-16-13(14)18-11(10)21(9)8-3-7(15)4-8/h5-9H,2-4H2,1H3
InChIKeyGCVAKYYKBIXKRM-UHFFFAOYSA-N
XLogP2.48
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.75
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The IUPAC name of 7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine (CID 87223285) is 7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine.
What is the SMILES notation for 7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The canonical SMILES for 7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is CCC1c2nncn2-c2cnc(Cl)nc2N1C1CC(F)C1.
What is the InChIKey of 7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
The InChIKey is GCVAKYYKBIXKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN6/c1-2-9-12-19-17-6-20(12)10-5-16-13(14)18-11(10)21(9)8-3-7(15)4-8/h5-9H,2-4H2,1H3.
What are the key properties of 7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine?
7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine has a molecular weight of 308.75 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-ethyl-5-(3-fluorocyclobutyl)-4H-[1,2,4]triazolo[4,3-f]pteridine is sourced from PubChem (CID 87223285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).