5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine

C9H9ClN6 — CID 135480564

IUPAC5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine
SMILESCCCc1nnc2c3[nH]cnc3nc(Cl)n12
InChIInChI=1S/C9H9ClN6/c1-2-3-5-14-15-8-6-7(12-4-11-6)13-9(10)16(5)8/h4H,2-3H2,1H3,(H,11,12)
InChIKeyJBLZBPHTNCCIGB-UHFFFAOYSA-N
MW236.67 g/mol
LogP1.61
Rot. Bonds2

About 5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine

5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine (PubChem CID 135480564) has the molecular formula C9H9ClN6 and a molecular weight of 236.67 g/mol. Its IUPAC name is 5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine.

Molecular Properties

Compound Name5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine
PubChem CID135480564
Molecular FormulaC9H9ClN6
Molecular Weight236.67 g/mol
Exact Mass236.06
IUPAC Name5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine
SMILESCCCc1nnc2c3[nH]cnc3nc(Cl)n12
InChIInChI=1S/C9H9ClN6/c1-2-3-5-14-15-8-6-7(12-4-11-6)13-9(10)16(5)8/h4H,2-3H2,1H3,(H,11,12)
InChIKeyJBLZBPHTNCCIGB-UHFFFAOYSA-N
XLogP1.61
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.67
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
CID 135440607
6-chloro-2-pentyl-7H-purine
CID 10978232
3-chloro-4-pentan-3-yl-5-propyl-1,2,4-triazole
CID 63384290
5-chloro-7-ethyl-1H-imidazo[4,5-b]pyridine
CID 177331332
2-chloro-N-(4-propylphenyl)-7H-purin-6-amine
CID 104787158
6-butyl-1,7-dihydropurine-2-thione
CID 21115589
2-chloro-N-propyl-7H-purin-6-amine
CID 22149709
5-butyl-8-(4-fluorophenyl)-1H-[1,2,4]triazolo[5,1-f]purine
CID 135443744
2,6-dichloro-7H-purine;tetrabutylazanium
CID 87468349
6-heptyl-1,7-dihydropurine-2-thione
CID 19689093
2-chloro-6-(3,5-diethyl-1,2,4-triazol-1-yl)-7H-purine
CID 104787488
2-ethoxy-6-methyl-7H-purine
CID 119081784

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine?
The IUPAC name of 5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine (CID 135480564) is 5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine.
What is the SMILES notation for 5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine?
The canonical SMILES for 5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine is CCCc1nnc2c3[nH]cnc3nc(Cl)n12.
What is the InChIKey of 5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine?
The InChIKey is JBLZBPHTNCCIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN6/c1-2-3-5-14-15-8-6-7(12-4-11-6)13-9(10)16(5)8/h4H,2-3H2,1H3,(H,11,12).
What are the key properties of 5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine?
5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine has a molecular weight of 236.67 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-propyl-9H-[1,2,4]triazolo[3,4-f]purine is sourced from PubChem (CID 135480564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).