[4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

C21H21N3O3 — CID 58276332

IUPAC[4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(-c2cccc(-c3ccc(C=O)cc3)c2)nn1
InChIInChI=1S/C21H21N3O3/c1-21(2,3)20(26)27-14-24-12-19(22-23-24)18-6-4-5-17(11-18)16-9-7-15(13-25)8-10-16/h4-13H,14H2,1-3H3
InChIKeyBRLJBGLONXDLSD-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.97
Rot. Bonds5

About [4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58276332) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58276332
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(-c2cccc(-c3ccc(C=O)cc3)c2)nn1
InChIInChI=1S/C21H21N3O3/c1-21(2,3)20(26)27-14-24-12-19(22-23-24)18-6-4-5-17(11-18)16-9-7-15(13-25)8-10-16/h4-13H,14H2,1-3H3
InChIKeyBRLJBGLONXDLSD-UHFFFAOYSA-N
XLogP3.97
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 58276332) is [4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(-c2cccc(-c3ccc(C=O)cc3)c2)nn1.
What is the InChIKey of [4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is BRLJBGLONXDLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-21(2,3)20(26)27-14-24-12-19(22-23-24)18-6-4-5-17(11-18)16-9-7-15(13-25)8-10-16/h4-13H,14H2,1-3H3.
What are the key properties of [4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 363.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-formylphenyl)phenyl]triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58276332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).