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

C13H17F3N6 — CID 141192287

IUPAC3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc(C(F)(F)F)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C13H17F3N6/c1-3-4-5-6-21-10-9(17-11(18-10)13(14,15)16)7-22-8(2)19-20-12(21)22/h3-7H2,1-2H3,(H,17,18)
InChIKeyMQCWOSZUWFXOLA-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.02
Rot. Bonds4

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

3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (PubChem CID 141192287) has the molecular formula C13H17F3N6 and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.

Molecular Properties

Compound Name3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
PubChem CID141192287
Molecular FormulaC13H17F3N6
Molecular Weight314.32 g/mol
Exact Mass314.15
IUPAC Name3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc(C(F)(F)F)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C13H17F3N6/c1-3-4-5-6-21-10-9(17-11(18-10)13(14,15)16)7-22-8(2)19-20-12(21)22/h3-7H2,1-2H3,(H,17,18)
InChIKeyMQCWOSZUWFXOLA-UHFFFAOYSA-N
XLogP3.02
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.02
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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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-(5-fluoropentyl)-8-methyl-1H-[1,2,4]triazolo[5,1-f]purin-5-one
CID 135955170
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
2-bromo-8-methyl-4-(5,5,5-trifluoropentyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one
CID 136592722
4-pentyl-8-(trifluoromethyl)-1H-[1,2,4]triazolo[5,1-f]purin-3-ium-5-one
CID 136598473

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The IUPAC name of 3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (CID 141192287) is 3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.
What is the SMILES notation for 3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The canonical SMILES for 3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is CCCCCN1c2nc(C(F)(F)F)[nH]c2Cn2c(C)nnc21.
What is the InChIKey of 3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The InChIKey is MQCWOSZUWFXOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6/c1-3-4-5-6-21-10-9(17-11(18-10)13(14,15)16)7-22-8(2)19-20-12(21)22/h3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine has a molecular weight of 314.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is sourced from PubChem (CID 141192287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).