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

C12H15F3N6 — CID 141192267

IUPAC9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc[nH]c2Cn2c1nnc2C(F)(F)F
InChIInChI=1S/C12H15F3N6/c1-2-3-4-5-20-9-8(16-7-17-9)6-21-10(12(13,14)15)18-19-11(20)21/h7H,2-6H2,1H3,(H,16,17)
InChIKeySMZIVWOCGHJTMY-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.71
Rot. Bonds4

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

9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (PubChem CID 141192267) has the molecular formula C12H15F3N6 and a molecular weight of 300.29 g/mol. Its IUPAC name is 9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.

Molecular Properties

Compound Name9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
PubChem CID141192267
Molecular FormulaC12H15F3N6
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC Name9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc[nH]c2Cn2c1nnc2C(F)(F)F
InChIInChI=1S/C12H15F3N6/c1-2-3-4-5-20-9-8(16-7-17-9)6-21-10(12(13,14)15)18-19-11(20)21/h7H,2-6H2,1H3,(H,16,17)
InChIKeySMZIVWOCGHJTMY-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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 9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The IUPAC name of 9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (CID 141192267) is 9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.
What is the SMILES notation for 9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The canonical SMILES for 9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is CCCCCN1c2nc[nH]c2Cn2c1nnc2C(F)(F)F.
What is the InChIKey of 9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The InChIKey is SMZIVWOCGHJTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6/c1-2-3-4-5-20-9-8(16-7-17-9)6-21-10(12(13,14)15)18-19-11(20)21/h7H,2-6H2,1H3,(H,16,17).
What are the key properties of 9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine has a molecular weight of 300.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is sourced from PubChem (CID 141192267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).