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

C16H24N6 — CID 141192309

IUPAC7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc(C3CCC3)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C16H24N6/c1-3-4-5-9-21-15-13(10-22-11(2)19-20-16(21)22)17-14(18-15)12-7-6-8-12/h12H,3-10H2,1-2H3,(H,17,18)
InChIKeyKUVNHJVKNAADQO-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.27
Rot. Bonds5

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

7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (PubChem CID 141192309) has the molecular formula C16H24N6 and a molecular weight of 300.41 g/mol. Its IUPAC name is 7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.

Molecular Properties

Compound Name7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
PubChem CID141192309
Molecular FormulaC16H24N6
Molecular Weight300.41 g/mol
Exact Mass300.21
IUPAC Name7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
SMILESCCCCCN1c2nc(C3CCC3)[nH]c2Cn2c(C)nnc21
InChIInChI=1S/C16H24N6/c1-3-4-5-9-21-15-13(10-22-11(2)19-20-16(21)22)17-14(18-15)12-7-6-8-12/h12H,3-10H2,1-2H3,(H,17,18)
InChIKeyKUVNHJVKNAADQO-UHFFFAOYSA-N
XLogP3.27
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.27
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

5H-1,2,4-Triazolo(3,4-i)purin-5-one, 6,7-dihydro-8-cyclopentyl-3-methyl-6-propyl-
CID 135702819
1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
CID 70721798
9-Pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192267
7-Bromo-9-pentyl-3-(3,3,3-trifluoropropyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192271
7-Bromo-9-pentyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192277
9-Butyl-3-methyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192280
7-Bromo-9-(4-fluorobutyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192282
3-Methyl-9-pentyl-7-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192287
7-(2,2-Difluorocyclopropyl)-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192317
7-Bromo-9-(4-fluoropentyl)-3-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine
CID 141192330
8-Bromo-6-pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
CID 141193355
6-Pentyl-3-(trifluoromethyl)-5,9-dihydro-[1,2,4]triazolo[3,4-f]purine
CID 141193364

Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The IUPAC name of 7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine (CID 141192309) is 7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine.
What is the SMILES notation for 7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The canonical SMILES for 7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is CCCCCN1c2nc(C3CCC3)[nH]c2Cn2c(C)nnc21.
What is the InChIKey of 7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
The InChIKey is KUVNHJVKNAADQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6/c1-3-4-5-9-21-15-13(10-22-11(2)19-20-16(21)22)17-14(18-15)12-7-6-8-12/h12H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine?
7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine has a molecular weight of 300.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-3-methyl-9-pentyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]purine is sourced from PubChem (CID 141192309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).