6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine

C12H15F3N6 — CID 141193373

IUPAC6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCN1Cn2c(C)nnc2-c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C12H15F3N6/c1-3-4-5-20-6-21-7(2)18-19-10(21)8-9(20)17-11(16-8)12(13,14)15/h3-6H2,1-2H3,(H,16,17)
InChIKeyGNQWVUMYFJEPEO-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.57
Rot. Bonds3

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

6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine (PubChem CID 141193373) has the molecular formula C12H15F3N6 and a molecular weight of 300.29 g/mol. Its IUPAC name is 6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine.

Molecular Properties

Compound Name6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
PubChem CID141193373
Molecular FormulaC12H15F3N6
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC Name6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCN1Cn2c(C)nnc2-c2[nH]c(C(F)(F)F)nc21
InChIInChI=1S/C12H15F3N6/c1-3-4-5-20-6-21-7(2)18-19-10(21)8-9(20)17-11(16-8)12(13,14)15/h3-6H2,1-2H3,(H,16,17)
InChIKeyGNQWVUMYFJEPEO-UHFFFAOYSA-N
XLogP2.57
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,7-dihydro-3-methyl-6-propyl-
CID 135702818
6-Pentyl-8-(trifluoromethyl)-6,9-dihydro-5H-[1,2,4]triazolo[3,4-i]purin-5-one
CID 135846125
6-butyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135955132
6-butyl-3-methyl-8-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135955133
2-bromo-4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955146
8-bromo-6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135955147
2-bromo-4-(3-fluoropropyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955169
2-bromo-4-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955170
2-bromo-4-(4-fluorobutyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955171
2-bromo-8-methyl-4-(3,3,3-trifluoropropyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955172
2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955173
2-bromo-8-methyl-4-(4,4,4-trifluorobutyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955174

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
The IUPAC name of 6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine (CID 141193373) is 6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine.
What is the SMILES notation for 6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
The canonical SMILES for 6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine is CCCCN1Cn2c(C)nnc2-c2[nH]c(C(F)(F)F)nc21.
What is the InChIKey of 6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
The InChIKey is GNQWVUMYFJEPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6/c1-3-4-5-20-6-21-7(2)18-19-10(21)8-9(20)17-11(16-8)12(13,14)15/h3-6H2,1-2H3,(H,16,17).
What are the key properties of 6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine?
6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine has a molecular weight of 300.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-methyl-8-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine is sourced from PubChem (CID 141193373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).