8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine

C12H14BrF3N6 — CID 141193355

IUPAC8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCCN1Cn2c(nnc2C(F)(F)F)-c2[nH]c(Br)nc21
InChIInChI=1S/C12H14BrF3N6/c1-2-3-4-5-21-6-22-9(7-8(21)18-11(13)17-7)19-20-10(22)12(14,15)16/h2-6H2,1H3,(H,17,18)
InChIKeyADYBSIQMVCKROS-UHFFFAOYSA-N
MW379.18 g/mol
LogP3.42
Rot. Bonds4

About 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine

8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine (PubChem CID 141193355) has the molecular formula C12H14BrF3N6 and a molecular weight of 379.18 g/mol. Its IUPAC name is 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine.

Molecular Properties

Compound Name8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
PubChem CID141193355
Molecular FormulaC12H14BrF3N6
Molecular Weight379.18 g/mol
Exact Mass378.04
IUPAC Name8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCCN1Cn2c(nnc2C(F)(F)F)-c2[nH]c(Br)nc21
InChIInChI=1S/C12H14BrF3N6/c1-2-3-4-5-21-6-22-9(7-8(21)18-11(13)17-7)19-20-10(22)12(14,15)16/h2-6H2,1H3,(H,17,18)
InChIKeyADYBSIQMVCKROS-UHFFFAOYSA-N
XLogP3.42
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
The IUPAC name of 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine (CID 141193355) is 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine.
What is the SMILES notation for 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
The canonical SMILES for 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine is CCCCCN1Cn2c(nnc2C(F)(F)F)-c2[nH]c(Br)nc21.
What is the InChIKey of 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
The InChIKey is ADYBSIQMVCKROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N6/c1-2-3-4-5-21-6-22-9(7-8(21)18-11(13)17-7)19-20-10(22)12(14,15)16/h2-6H2,1H3,(H,17,18).
What are the key properties of 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine has a molecular weight of 379.18 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine is sourced from PubChem (CID 141193355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).