7-heptyl-[1,2,4]triazolo[3,4-f]purine

C13H18N6 — CID 118709427

IUPAC7-heptyl-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCCCCn1cnc2c1ncn1cnnc21
InChIInChI=1S/C13H18N6/c1-2-3-4-5-6-7-18-8-14-11-12(18)15-9-19-10-16-17-13(11)19/h8-10H,2-7H2,1H3
InChIKeyQDDOYXFZULKCER-UHFFFAOYSA-N
MW258.33 g/mol
LogP2.44
Rot. Bonds6

About 7-heptyl-[1,2,4]triazolo[3,4-f]purine

7-heptyl-[1,2,4]triazolo[3,4-f]purine (PubChem CID 118709427) has the molecular formula C13H18N6 and a molecular weight of 258.33 g/mol. Its IUPAC name is 7-heptyl-[1,2,4]triazolo[3,4-f]purine.

Molecular Properties

Compound Name7-heptyl-[1,2,4]triazolo[3,4-f]purine
PubChem CID118709427
Molecular FormulaC13H18N6
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Name7-heptyl-[1,2,4]triazolo[3,4-f]purine
SMILESCCCCCCCn1cnc2c1ncn1cnnc21
InChIInChI=1S/C13H18N6/c1-2-3-4-5-6-7-18-8-14-11-12(18)15-9-19-10-16-17-13(11)19/h8-10H,2-7H2,1H3
InChIKeyQDDOYXFZULKCER-UHFFFAOYSA-N
XLogP2.44
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ST-1535
CID 9860294
9-Methyl-2-pentyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9814428
5-Butyl-8-methyl-3H-[1,2,4]triazolo[5,1-i]purine
CID 135512719
3-methyl-7-piperidin-1-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 7424081
4-Methyl-1-{3-methyl-3H-[1,2,3]triazolo[4,5-D]pyrimidin-7-YL}piperidine
CID 7424084
9-(1-Azidomethyl-heptyl)-9H-purin-6-ylamine
CID 10334306
9-Hexyl-6-(1,2,4-triazol-1-yl)purine
CID 118709411
9-Heptyl-6-(1,2,4-triazol-1-yl)purine
CID 118709412
9-Octyl-6-(1,2,4-triazol-1-yl)purine
CID 118709413
9-Decyl-6-(1,2,4-triazol-1-yl)purine
CID 118709414
7-Octyl-[1,2,4]triazolo[3,4-f]purine
CID 118709428
7-Hexyl-[1,2,4]triazolo[3,4-f]purine
CID 118709429

Frequently Asked Questions

What is the IUPAC name of 7-heptyl-[1,2,4]triazolo[3,4-f]purine?
The IUPAC name of 7-heptyl-[1,2,4]triazolo[3,4-f]purine (CID 118709427) is 7-heptyl-[1,2,4]triazolo[3,4-f]purine.
What is the SMILES notation for 7-heptyl-[1,2,4]triazolo[3,4-f]purine?
The canonical SMILES for 7-heptyl-[1,2,4]triazolo[3,4-f]purine is CCCCCCCn1cnc2c1ncn1cnnc21.
What is the InChIKey of 7-heptyl-[1,2,4]triazolo[3,4-f]purine?
The InChIKey is QDDOYXFZULKCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6/c1-2-3-4-5-6-7-18-8-14-11-12(18)15-9-19-10-16-17-13(11)19/h8-10H,2-7H2,1H3.
What are the key properties of 7-heptyl-[1,2,4]triazolo[3,4-f]purine?
7-heptyl-[1,2,4]triazolo[3,4-f]purine has a molecular weight of 258.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptyl-[1,2,4]triazolo[3,4-f]purine is sourced from PubChem (CID 118709427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).