9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid

C25H29N3O3 — CID 24789333

IUPAC9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid
SMILESO=C(O)CCCCCCCCc1cn(Cc2ccc(C(=O)c3ccccc3)cc2)nn1
InChIInChI=1S/C25H29N3O3/c29-24(30)13-9-4-2-1-3-8-12-23-19-28(27-26-23)18-20-14-16-22(17-15-20)25(31)21-10-6-5-7-11-21/h5-7,10-11,14-17,19H,1-4,8-9,12-13,18H2,(H,29,30)
InChIKeyXILWGODUOJQFEK-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.92
Rot. Bonds13

About 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid

9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid (PubChem CID 24789333) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid.

Molecular Properties

Compound Name9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid
PubChem CID24789333
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid
SMILESO=C(O)CCCCCCCCc1cn(Cc2ccc(C(=O)c3ccccc3)cc2)nn1
InChIInChI=1S/C25H29N3O3/c29-24(30)13-9-4-2-1-3-8-12-23-19-28(27-26-23)18-20-14-16-22(17-15-20)25(31)21-10-6-5-7-11-21/h5-7,10-11,14-17,19H,1-4,8-9,12-13,18H2,(H,29,30)
InChIKeyXILWGODUOJQFEK-UHFFFAOYSA-N
XLogP4.92
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid 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 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid?
The IUPAC name of 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid (CID 24789333) is 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid.
What is the SMILES notation for 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid?
The canonical SMILES for 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid is O=C(O)CCCCCCCCc1cn(Cc2ccc(C(=O)c3ccccc3)cc2)nn1.
What is the InChIKey of 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid?
The InChIKey is XILWGODUOJQFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-24(30)13-9-4-2-1-3-8-12-23-19-28(27-26-23)18-20-14-16-22(17-15-20)25(31)21-10-6-5-7-11-21/h5-7,10-11,14-17,19H,1-4,8-9,12-13,18H2,(H,29,30).
What are the key properties of 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid?
9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid has a molecular weight of 419.53 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[(4-benzoylphenyl)methyl]triazol-4-yl]nonanoic acid is sourced from PubChem (CID 24789333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).