[3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate

C21H19F2N3O3 — CID 58276326

IUPAC[3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc(-c2cccc(-c3cc(F)c(C=O)c(F)c3)c2)n1
InChIInChI=1S/C21H19F2N3O3/c1-21(2,3)20(28)29-12-26-11-24-19(25-26)14-6-4-5-13(7-14)15-8-17(22)16(10-27)18(23)9-15/h4-11H,12H2,1-3H3
InChIKeyRTPMPXDAVMSDSM-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.25
Rot. Bonds5

About [3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate

[3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 58276326) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is [3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID58276326
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name[3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cnc(-c2cccc(-c3cc(F)c(C=O)c(F)c3)c2)n1
InChIInChI=1S/C21H19F2N3O3/c1-21(2,3)20(28)29-12-26-11-24-19(25-26)14-6-4-5-13(7-14)15-8-17(22)16(10-27)18(23)9-15/h4-11H,12H2,1-3H3
InChIKeyRTPMPXDAVMSDSM-UHFFFAOYSA-N
XLogP4.25
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.25
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-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate (CID 58276326) is [3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cnc(-c2cccc(-c3cc(F)c(C=O)c(F)c3)c2)n1.
What is the InChIKey of [3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RTPMPXDAVMSDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-21(2,3)20(28)29-12-26-11-24-19(25-26)14-6-4-5-13(7-14)15-8-17(22)16(10-27)18(23)9-15/h4-11H,12H2,1-3H3.
What are the key properties of [3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate?
[3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 399.40 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3,5-difluoro-4-formylphenyl)phenyl]-1,2,4-triazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58276326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).