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

C23H20N6O2 — CID 135484632

IUPAC5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIInChI=1S/C23H20N6O2/c30-19(31)9-5-4-8-18-26-22-20(24-14-25-22)23-27-21(28-29(18)23)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2,(H,24,25)(H,30,31)
InChIKeyACSUGMMZMHLDIS-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.13
Rot. Bonds7

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

5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid (PubChem CID 135484632) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid.

Molecular Properties

Compound Name5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid
PubChem CID135484632
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC Name5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIInChI=1S/C23H20N6O2/c30-19(31)9-5-4-8-18-26-22-20(24-14-25-22)23-27-21(28-29(18)23)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2,(H,24,25)(H,30,31)
InChIKeyACSUGMMZMHLDIS-UHFFFAOYSA-N
XLogP4.13
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid?
The IUPAC name of 5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid (CID 135484632) is 5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid.
What is the SMILES notation for 5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid?
The canonical SMILES for 5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid is O=C(O)CCCCc1nc2nc[nH]c2c2nc(-c3ccc(-c4ccccc4)cc3)nn12.
What is the InChIKey of 5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid?
The InChIKey is ACSUGMMZMHLDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c30-19(31)9-5-4-8-18-26-22-20(24-14-25-22)23-27-21(28-29(18)23)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-3,6-7,10-14H,4-5,8-9H2,(H,24,25)(H,30,31).
What are the key properties of 5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid?
5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid has a molecular weight of 412.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-(4-phenylphenyl)-1H-[1,2,4]triazolo[5,1-f]purin-5-yl]pentanoic acid is sourced from PubChem (CID 135484632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).