6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one

C12H13F3N6O — CID 135984711

IUPAC6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCCCn1c(=O)n2c(C(F)(F)F)nnc2c2[nH]cnc21
InChIInChI=1S/C12H13F3N6O/c1-2-3-4-5-20-8-7(16-6-17-8)9-18-19-10(12(13,14)15)21(9)11(20)22/h6H,2-5H2,1H3,(H,16,17)
InChIKeyIJJCPBNGSWBMNB-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.98
Rot. Bonds4

About 6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one

6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135984711) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID135984711
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCCCn1c(=O)n2c(C(F)(F)F)nnc2c2[nH]cnc21
InChIInChI=1S/C12H13F3N6O/c1-2-3-4-5-20-8-7(16-6-17-8)9-18-19-10(12(13,14)15)21(9)11(20)22/h6H,2-5H2,1H3,(H,16,17)
InChIKeyIJJCPBNGSWBMNB-UHFFFAOYSA-N
XLogP1.98
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135984711) is 6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCCCn1c(=O)n2c(C(F)(F)F)nnc2c2[nH]cnc21.
What is the InChIKey of 6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is IJJCPBNGSWBMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O/c1-2-3-4-5-20-8-7(16-6-17-8)9-18-19-10(12(13,14)15)21(9)11(20)22/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 314.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135984711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).