6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one

C12H13F3N6O — CID 135955133

IUPAC6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCCn1c(=O)n2c(C)nnc2c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C12H13F3N6O/c1-3-4-5-20-8-7(16-10(17-8)12(13,14)15)9-19-18-6(2)21(9)11(20)22/h3-5H2,1-2H3,(H,16,17)
InChIKeyFSJQGKYOHVLCMV-UHFFFAOYSA-N
MW314.27 g/mol
LogP1.89
Rot. Bonds3

About 6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one

6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one (PubChem CID 135955133) has the molecular formula C12H13F3N6O and a molecular weight of 314.27 g/mol. Its IUPAC name is 6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one.

Molecular Properties

Compound Name6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
PubChem CID135955133
Molecular FormulaC12H13F3N6O
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Name6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
SMILESCCCCn1c(=O)n2c(C)nnc2c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C12H13F3N6O/c1-3-4-5-20-8-7(16-10(17-8)12(13,14)15)9-19-18-6(2)21(9)11(20)22/h3-5H2,1-2H3,(H,16,17)
InChIKeyFSJQGKYOHVLCMV-UHFFFAOYSA-N
XLogP1.89
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The IUPAC name of 6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one (CID 135955133) is 6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one.
What is the SMILES notation for 6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The canonical SMILES for 6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one is CCCCn1c(=O)n2c(C)nnc2c2[nH]c(C(F)(F)F)nc21.
What is the InChIKey of 6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
The InChIKey is FSJQGKYOHVLCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O/c1-3-4-5-20-8-7(16-10(17-8)12(13,14)15)9-19-18-6(2)21(9)11(20)22/h3-5H2,1-2H3,(H,16,17).
What are the key properties of 6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one?
6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one has a molecular weight of 314.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one is sourced from PubChem (CID 135955133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).