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

C22H18N6O2 — CID 135544059

IUPAC4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIInChI=1S/C22H18N6O2/c29-18(30)8-4-7-17-25-21-19(23-13-24-21)22-26-20(27-28(17)22)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,23,24)(H,29,30)
InChIKeyOYQOWKWBEOPZQB-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.74
Rot. Bonds6

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

4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid (PubChem CID 135544059) has the molecular formula C22H18N6O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid
PubChem CID135544059
Molecular FormulaC22H18N6O2
Molecular Weight398.43 g/mol
Exact Mass398.15
IUPAC Name4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid
SMILESO=C(O)CCCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIInChI=1S/C22H18N6O2/c29-18(30)8-4-7-17-25-21-19(23-13-24-21)22-26-20(27-28(17)22)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,23,24)(H,29,30)
InChIKeyOYQOWKWBEOPZQB-UHFFFAOYSA-N
XLogP3.74
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid?
The IUPAC name of 4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid (CID 135544059) is 4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid.
What is the SMILES notation for 4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid?
The canonical SMILES for 4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid is O=C(O)CCCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12.
What is the InChIKey of 4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid?
The InChIKey is OYQOWKWBEOPZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2/c29-18(30)8-4-7-17-25-21-19(23-13-24-21)22-26-20(27-28(17)22)16-11-9-15(10-12-16)14-5-2-1-3-6-14/h1-3,5-6,9-13H,4,7-8H2,(H,23,24)(H,29,30).
What are the key properties of 4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid?
4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid has a molecular weight of 398.43 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]butanoic acid is sourced from PubChem (CID 135544059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).