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

C11H5F3N4OS — CID 95909485

IUPAC4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C11H5F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)7-3-1-6(5-19)2-4-7/h1-5H
InChIKeyZKCZGCMURCOJNN-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.68
Rot. Bonds2

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

4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde (PubChem CID 95909485) has the molecular formula C11H5F3N4OS and a molecular weight of 298.25 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde
PubChem CID95909485
Molecular FormulaC11H5F3N4OS
Molecular Weight298.25 g/mol
Exact Mass298.01
IUPAC Name4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde
SMILESO=Cc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1
InChIInChI=1S/C11H5F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)7-3-1-6(5-19)2-4-7/h1-5H
InChIKeyZKCZGCMURCOJNN-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde?
The IUPAC name of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde (CID 95909485) is 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde?
The canonical SMILES for 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde is O=Cc1ccc(-c2nn3c(C(F)(F)F)nnc3s2)cc1.
What is the InChIKey of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde?
The InChIKey is ZKCZGCMURCOJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N4OS/c12-11(13,14)9-15-16-10-18(9)17-8(20-10)7-3-1-6(5-19)2-4-7/h1-5H.
What are the key properties of 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde?
4-[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 4-[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzaldehyde is sourced from PubChem (CID 95909485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).