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

C21H20FN3O3 — CID 58276475

IUPAC[3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc(-c2ccc(-c3cccc(C=O)c3)c(F)c2)n1
InChIInChI=1S/C21H20FN3O3/c1-21(2,3)20(27)28-13-25-12-23-19(24-25)16-7-8-17(18(22)10-16)15-6-4-5-14(9-15)11-26/h4-12H,13H2,1-3H3
InChIKeyKUAOZYFKPHYWSW-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.11
Rot. Bonds5

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

[3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58276475) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is [3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58276475
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name[3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc(-c2ccc(-c3cccc(C=O)c3)c(F)c2)n1
InChIInChI=1S/C21H20FN3O3/c1-21(2,3)20(27)28-13-25-12-23-19(24-25)16-7-8-17(18(22)10-16)15-6-4-5-14(9-15)11-26/h4-12H,13H2,1-3H3
InChIKeyKUAOZYFKPHYWSW-UHFFFAOYSA-N
XLogP4.11
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.11
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 [3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 58276475) is [3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cnc(-c2ccc(-c3cccc(C=O)c3)c(F)c2)n1.
What is the InChIKey of [3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KUAOZYFKPHYWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-21(2,3)20(27)28-13-25-12-23-19(24-25)16-7-8-17(18(22)10-16)15-6-4-5-14(9-15)11-26/h4-12H,13H2,1-3H3.
What are the key properties of [3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
[3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 381.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-(3-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58276475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).