4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde

C16H10ClF2N3O2 — CID 99599284

IUPAC4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(OCc2cn(-c3ccc(Cl)cc3)nn2)c(F)c1
InChIInChI=1S/C16H10ClF2N3O2/c17-11-1-3-13(4-2-11)22-7-12(20-21-22)9-24-16-14(18)5-10(8-23)6-15(16)19/h1-8H,9H2
InChIKeyALMNOIWKKBRKAI-UHFFFAOYSA-N
MW349.72 g/mol
LogP3.59
Rot. Bonds5

About 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde

4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde (PubChem CID 99599284) has the molecular formula C16H10ClF2N3O2 and a molecular weight of 349.72 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde
PubChem CID99599284
Molecular FormulaC16H10ClF2N3O2
Molecular Weight349.72 g/mol
Exact Mass349.04
IUPAC Name4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(OCc2cn(-c3ccc(Cl)cc3)nn2)c(F)c1
InChIInChI=1S/C16H10ClF2N3O2/c17-11-1-3-13(4-2-11)22-7-12(20-21-22)9-24-16-14(18)5-10(8-23)6-15(16)19/h1-8H,9H2
InChIKeyALMNOIWKKBRKAI-UHFFFAOYSA-N
XLogP3.59
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde 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 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde?
The IUPAC name of 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde (CID 99599284) is 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde?
The canonical SMILES for 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde is O=Cc1cc(F)c(OCc2cn(-c3ccc(Cl)cc3)nn2)c(F)c1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde?
The InChIKey is ALMNOIWKKBRKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N3O2/c17-11-1-3-13(4-2-11)22-7-12(20-21-22)9-24-16-14(18)5-10(8-23)6-15(16)19/h1-8H,9H2.
What are the key properties of 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde?
4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde has a molecular weight of 349.72 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3,5-difluorobenzaldehyde is sourced from PubChem (CID 99599284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).