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

C12H15F3N6 — CID 141192280

IUPAC9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCN1c2nc(C(F)(F)F)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C12H15F3N6/c1-3-4-5-20-9-8(16-10(17-9)12(13,14)15)6-21-7(2)18-19-11(20)21/h3-6H2,1-2H3,(H,16,17)
InChIKeyZTHQNRYOOCAKDD-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.63
Rot. Bonds3

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

9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (PubChem CID 141192280) has the molecular formula C12H15F3N6 and a molecular weight of 300.29 g/mol. Its IUPAC name is 9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.

Molecular Properties

Compound Name9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
PubChem CID141192280
Molecular FormulaC12H15F3N6
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC Name9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCN1c2nc(C(F)(F)F)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C12H15F3N6/c1-3-4-5-20-9-8(16-10(17-9)12(13,14)15)6-21-7(2)18-19-11(20)21/h3-6H2,1-2H3,(H,16,17)
InChIKeyZTHQNRYOOCAKDD-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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
4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135984692
6-pentyl-3-(trifluoromethyl)-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135984711
8-bromo-2-methyl-6-(4,4,4-trifluorobutyl)-9H-[1,2,4]triazolo[3,4-f]purin-2-ium-5-one
CID 136092901

Frequently Asked Questions

What is the IUPAC name of 9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The IUPAC name of 9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (CID 141192280) is 9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.
What is the SMILES notation for 9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The canonical SMILES for 9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is CCCCN1c2nc(C(F)(F)F)[nH]c2Cn2c(C)nnc21.
What is the InChIKey of 9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The InChIKey is ZTHQNRYOOCAKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N6/c1-3-4-5-20-9-8(16-10(17-9)12(13,14)15)6-21-7(2)18-19-11(20)21/h3-6H2,1-2H3,(H,16,17).
What are the key properties of 9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine has a molecular weight of 300.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is sourced from PubChem (CID 141192280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).