8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine

C12H9N7 — CID 135597547

IUPAC8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESNc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C12H9N7/c13-12-17-10-8(14-6-15-10)11-16-9(18-19(11)12)7-4-2-1-3-5-7/h1-6H,(H2,13,17)(H,14,15)
InChIKeyRDEKURLJQZDILX-UHFFFAOYSA-N
MW251.25 g/mol
LogP1.25
Rot. Bonds1

About 8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine

8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine (PubChem CID 135597547) has the molecular formula C12H9N7 and a molecular weight of 251.25 g/mol. Its IUPAC name is 8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine.

Molecular Properties

Compound Name8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine
PubChem CID135597547
Molecular FormulaC12H9N7
Molecular Weight251.25 g/mol
Exact Mass251.09
IUPAC Name8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine
SMILESNc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C12H9N7/c13-12-17-10-8(14-6-15-10)11-16-9(18-19(11)12)7-4-2-1-3-5-7/h1-6H,(H2,13,17)(H,14,15)
InChIKeyRDEKURLJQZDILX-UHFFFAOYSA-N
XLogP1.25
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine?
The IUPAC name of 8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine (CID 135597547) is 8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine.
What is the SMILES notation for 8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine?
The canonical SMILES for 8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine is Nc1nc2nc[nH]c2c2nc(-c3ccccc3)nn12.
What is the InChIKey of 8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine?
The InChIKey is RDEKURLJQZDILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7/c13-12-17-10-8(14-6-15-10)11-16-9(18-19(11)12)7-4-2-1-3-5-7/h1-6H,(H2,13,17)(H,14,15).
What are the key properties of 8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine?
8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine has a molecular weight of 251.25 g/mol, XLogP of 1.25, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-1H-[1,2,4]triazolo[5,1-f]purin-5-amine is sourced from PubChem (CID 135597547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).