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

C12H15F3N6 — CID 141193364

IUPAC6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCCN1Cn2c(nnc2C(F)(F)F)-c2[nH]cnc21
InChIInChI=1S/C12H15F3N6/c1-2-3-4-5-20-7-21-10(8-9(20)17-6-16-8)18-19-11(21)12(13,14)15/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyDGEVGXGIPZPDKA-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.65
Rot. Bonds4

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

6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine (PubChem CID 141193364) has the molecular formula C12H15F3N6 and a molecular weight of 300.29 g/mol. Its IUPAC name is 6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine.

Molecular Properties

Compound Name6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
PubChem CID141193364
Molecular FormulaC12H15F3N6
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC Name6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCCN1Cn2c(nnc2C(F)(F)F)-c2[nH]cnc21
InChIInChI=1S/C12H15F3N6/c1-2-3-4-5-20-7-21-10(8-9(20)17-6-16-8)18-19-11(21)12(13,14)15/h6H,2-5,7H2,1H3,(H,16,17)
InChIKeyDGEVGXGIPZPDKA-UHFFFAOYSA-N
XLogP2.65
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
The IUPAC name of 6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine (CID 141193364) is 6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine.
What is the SMILES notation for 6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
The canonical SMILES for 6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine is CCCCCN1Cn2c(nnc2C(F)(F)F)-c2[nH]cnc21.
What is the InChIKey of 6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
The InChIKey is DGEVGXGIPZPDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6/c1-2-3-4-5-20-7-21-10(8-9(20)17-6-16-8)18-19-11(21)12(13,14)15/h6H,2-5,7H2,1H3,(H,16,17).
What are the key properties of 6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine has a molecular weight of 300.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine is sourced from PubChem (CID 141193364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).