3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde

C11H5F3N4OS — CID 95909496

IUPAC3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde
SMILESO=Cc1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C11H5F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)7-3-1-2-6(4-7)5-19/h1-5H
InChIKeyXPKVYLNHAAEUPR-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.68
Rot. Bonds2

About 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde

3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde (PubChem CID 95909496) has the molecular formula C11H5F3N4OS and a molecular weight of 298.25 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde
PubChem CID95909496
Molecular FormulaC11H5F3N4OS
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Name3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde
SMILESO=Cc1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1
InChIInChI=1S/C11H5F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)7-3-1-2-6(4-7)5-19/h1-5H
InChIKeyXPKVYLNHAAEUPR-UHFFFAOYSA-N
XLogP2.68
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]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-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde?
The IUPAC name of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde (CID 95909496) is 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde.
What is the SMILES notation for 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde?
The canonical SMILES for 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde is O=Cc1cccc(-c2nn3c(C(F)(F)F)nnc3s2)c1.
What is the InChIKey of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde?
The InChIKey is XPKVYLNHAAEUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)7-3-1-2-6(4-7)5-19/h1-5H.
What are the key properties of 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde?
3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde has a molecular weight of 298.25 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde is sourced from PubChem (CID 95909496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).