8-(4,5-diphenyltriazol-1-yl)octanoic acid

C22H25N3O2 — CID 22916407

IUPAC8-(4,5-diphenyltriazol-1-yl)octanoic acid
SMILESO=C(O)CCCCCCCn1nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H25N3O2/c26-20(27)16-10-2-1-3-11-17-25-22(19-14-8-5-9-15-19)21(23-24-25)18-12-6-4-7-13-18/h4-9,12-15H,1-3,10-11,16-17H2,(H,26,27)
InChIKeyJGZIKIQWGTYVNJ-UHFFFAOYSA-N
MW363.46 g/mol
LogP5.04
Rot. Bonds10

About 8-(4,5-diphenyltriazol-1-yl)octanoic acid

8-(4,5-diphenyltriazol-1-yl)octanoic acid (PubChem CID 22916407) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 8-(4,5-diphenyltriazol-1-yl)octanoic acid.

Molecular Properties

Compound Name8-(4,5-diphenyltriazol-1-yl)octanoic acid
PubChem CID22916407
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name8-(4,5-diphenyltriazol-1-yl)octanoic acid
SMILESO=C(O)CCCCCCCn1nnc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H25N3O2/c26-20(27)16-10-2-1-3-11-17-25-22(19-14-8-5-9-15-19)21(23-24-25)18-12-6-4-7-13-18/h4-9,12-15H,1-3,10-11,16-17H2,(H,26,27)
InChIKeyJGZIKIQWGTYVNJ-UHFFFAOYSA-N
XLogP5.04
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 8-(4,5-diphenyltriazol-1-yl)octanoic acid?
The IUPAC name of 8-(4,5-diphenyltriazol-1-yl)octanoic acid (CID 22916407) is 8-(4,5-diphenyltriazol-1-yl)octanoic acid.
What is the SMILES notation for 8-(4,5-diphenyltriazol-1-yl)octanoic acid?
The canonical SMILES for 8-(4,5-diphenyltriazol-1-yl)octanoic acid is O=C(O)CCCCCCCn1nnc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 8-(4,5-diphenyltriazol-1-yl)octanoic acid?
The InChIKey is JGZIKIQWGTYVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-20(27)16-10-2-1-3-11-17-25-22(19-14-8-5-9-15-19)21(23-24-25)18-12-6-4-7-13-18/h4-9,12-15H,1-3,10-11,16-17H2,(H,26,27).
What are the key properties of 8-(4,5-diphenyltriazol-1-yl)octanoic acid?
8-(4,5-diphenyltriazol-1-yl)octanoic acid has a molecular weight of 363.46 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5-diphenyltriazol-1-yl)octanoic acid is sourced from PubChem (CID 22916407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).