5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine

C16H15FN6 — CID 135443744

IUPAC5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C16H15FN6/c1-2-3-4-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,19)
InChIKeyGFMITWSKUGIEPN-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.15
Rot. Bonds4

About 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine

5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135443744) has the molecular formula C16H15FN6 and a molecular weight of 310.34 g/mol. Its IUPAC name is 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135443744
Molecular FormulaC16H15FN6
Molecular Weight310.34 g/mol
Exact Mass310.13
IUPAC Name5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(F)cc3)nn12
InChIInChI=1S/C16H15FN6/c1-2-3-4-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,19)
InChIKeyGFMITWSKUGIEPN-UHFFFAOYSA-N
XLogP3.15
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
CID 135440607
5-butyl-8-[4-(trifluoromethyl)phenyl]-1H-[1,2,4]triazolo[5,1-f]purine
CID 135418454
8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 135597547
7-butyl-4-(4-tert-butylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135738642
5-methyl-8-(3,4,5-trimethoxyphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
CID 135819639
7-butyl-4-(2-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135738626
5-butyl-3-(4-fluorophenyl)-1H-1,2,4-triazole
CID 22627058
3-butyl-6-(4-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 25020864
5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine
CID 135480564
6-(2-fluorophenoxy)-2-(4-fluorophenyl)-7H-purine
CID 71070341
6-butyl-1,7-dihydropurine-2-thione
CID 21115589
2-methyl-4-pentyl-8-pyridin-4-yl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 163425620

Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine (CID 135443744) is 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3ccc(F)cc3)nn12.
What is the InChIKey of 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is GFMITWSKUGIEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6/c1-2-3-4-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,19).
What are the key properties of 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 310.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135443744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).