3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde

C11H9F2N3O2 — CID 79832052

IUPAC3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde
SMILESCn1ncnc1COc1c(F)cc(C=O)cc1F
InChIInChI=1S/C11H9F2N3O2/c1-16-10(14-6-15-16)5-18-11-8(12)2-7(4-17)3-9(11)13/h2-4,6H,5H2,1H3
InChIKeyQQDBXMMJGBLXQH-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.48
Rot. Bonds4

About 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde

3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde (PubChem CID 79832052) has the molecular formula C11H9F2N3O2 and a molecular weight of 253.21 g/mol. Its IUPAC name is 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde
PubChem CID79832052
Molecular FormulaC11H9F2N3O2
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde
SMILESCn1ncnc1COc1c(F)cc(C=O)cc1F
InChIInChI=1S/C11H9F2N3O2/c1-16-10(14-6-15-16)5-18-11-8(12)2-7(4-17)3-9(11)13/h2-4,6H,5H2,1H3
InChIKeyQQDBXMMJGBLXQH-UHFFFAOYSA-N
XLogP1.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde 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 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde?
The IUPAC name of 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde (CID 79832052) is 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde.
What is the SMILES notation for 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde?
The canonical SMILES for 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde is Cn1ncnc1COc1c(F)cc(C=O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde?
The InChIKey is QQDBXMMJGBLXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O2/c1-16-10(14-6-15-16)5-18-11-8(12)2-7(4-17)3-9(11)13/h2-4,6H,5H2,1H3.
What are the key properties of 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde?
3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde has a molecular weight of 253.21 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde is sourced from PubChem (CID 79832052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).