5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine

C18H12N6 — CID 135447756

IUPAC5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESc1ccc(-c2nc3c4[nH]cnc4nc(-c4ccccc4)n3n2)cc1
InChIInChI=1S/C18H12N6/c1-3-7-12(8-4-1)15-21-18-14-16(20-11-19-14)22-17(24(18)23-15)13-9-5-2-6-10-13/h1-11H,(H,19,20)
InChIKeyXWVKFRCJHLHYHT-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.33
Rot. Bonds2

About 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine

5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135447756) has the molecular formula C18H12N6 and a molecular weight of 312.34 g/mol. Its IUPAC name is 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135447756
Molecular FormulaC18H12N6
Molecular Weight312.34 g/mol
Exact Mass312.11
IUPAC Name5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine
SMILESc1ccc(-c2nc3c4[nH]cnc4nc(-c4ccccc4)n3n2)cc1
InChIInChI=1S/C18H12N6/c1-3-7-12(8-4-1)15-21-18-14-16(20-11-19-14)22-17(24(18)23-15)13-9-5-2-6-10-13/h1-11H,(H,19,20)
InChIKeyXWVKFRCJHLHYHT-UHFFFAOYSA-N
XLogP3.33
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine (CID 135447756) is 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine is c1ccc(-c2nc3c4[nH]cnc4nc(-c4ccccc4)n3n2)cc1.
What is the InChIKey of 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is XWVKFRCJHLHYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N6/c1-3-7-12(8-4-1)15-21-18-14-16(20-11-19-14)22-17(24(18)23-15)13-9-5-2-6-10-13/h1-11H,(H,19,20).
What are the key properties of 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine?
5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 312.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diphenyl-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135447756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).