3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid

C21H16N6O2 — CID 135544044

IUPAC3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid
SMILESO=C(O)CCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIInChI=1S/C21H16N6O2/c28-17(29)11-10-16-24-20-18(22-12-23-20)21-25-19(26-27(16)21)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,22,23)(H,28,29)
InChIKeyWOQBHNVICZCBNX-UHFFFAOYSA-N
MW384.40 g/mol
LogP3.35
Rot. Bonds5

About 3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid

3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid (PubChem CID 135544044) has the molecular formula C21H16N6O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid
PubChem CID135544044
Molecular FormulaC21H16N6O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Name3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid
SMILESO=C(O)CCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIInChI=1S/C21H16N6O2/c28-17(29)11-10-16-24-20-18(22-12-23-20)21-25-19(26-27(16)21)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,22,23)(H,28,29)
InChIKeyWOQBHNVICZCBNX-UHFFFAOYSA-N
XLogP3.35
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid?
The IUPAC name of 3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid (CID 135544044) is 3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid.
What is the SMILES notation for 3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid?
The canonical SMILES for 3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid is O=C(O)CCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12.
What is the InChIKey of 3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid?
The InChIKey is WOQBHNVICZCBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2/c28-17(29)11-10-16-24-20-18(22-12-23-20)21-25-19(26-27(16)21)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,22,23)(H,28,29).
What are the key properties of 3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid?
3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid has a molecular weight of 384.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]propanoic acid is sourced from PubChem (CID 135544044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).