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

C12H14BrF3N6 — CID 141192277

IUPAC7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc(Br)[nH]c2Cn2c1nnc2C(F)(F)F
InChIInChI=1S/C12H14BrF3N6/c1-2-3-4-5-21-8-7(17-10(13)18-8)6-22-9(12(14,15)16)19-20-11(21)22/h2-6H2,1H3,(H,17,18)
InChIKeyPXJREPTWHMUTED-UHFFFAOYSA-N
MW379.18 g/mol
LogP3.47
Rot. Bonds4

About 7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine

7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (PubChem CID 141192277) has the molecular formula C12H14BrF3N6 and a molecular weight of 379.18 g/mol. Its IUPAC name is 7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.

Molecular Properties

Compound Name7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
PubChem CID141192277
Molecular FormulaC12H14BrF3N6
Molecular Weight379.18 g/mol
Exact Mass378.04
IUPAC Name7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc(Br)[nH]c2Cn2c1nnc2C(F)(F)F
InChIInChI=1S/C12H14BrF3N6/c1-2-3-4-5-21-8-7(17-10(13)18-8)6-22-9(12(14,15)16)19-20-11(21)22/h2-6H2,1H3,(H,17,18)
InChIKeyPXJREPTWHMUTED-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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 7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The IUPAC name of 7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (CID 141192277) is 7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.
What is the SMILES notation for 7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The canonical SMILES for 7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is CCCCCN1c2nc(Br)[nH]c2Cn2c1nnc2C(F)(F)F.
What is the InChIKey of 7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The InChIKey is PXJREPTWHMUTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N6/c1-2-3-4-5-21-8-7(17-10(13)18-8)6-22-9(12(14,15)16)19-20-11(21)22/h2-6H2,1H3,(H,17,18).
What are the key properties of 7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine has a molecular weight of 379.18 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is sourced from PubChem (CID 141192277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).