3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde

C8H8N4O2S — CID 114356284

IUPAC3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde
SMILESO=Cc1nn2c(C3CCCO3)nnc2s1
InChIInChI=1S/C8H8N4O2S/c13-4-6-11-12-7(5-2-1-3-14-5)9-10-8(12)15-6/h4-5H,1-3H2
InChIKeyJVGGICWIZPUBPV-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.85
Rot. Bonds2

About 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde

3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde (PubChem CID 114356284) has the molecular formula C8H8N4O2S and a molecular weight of 224.24 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde.

Molecular Properties

Compound Name3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde
PubChem CID114356284
Molecular FormulaC8H8N4O2S
Molecular Weight224.24 g/mol
Exact Mass224.04
IUPAC Name3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde
SMILESO=Cc1nn2c(C3CCCO3)nnc2s1
InChIInChI=1S/C8H8N4O2S/c13-4-6-11-12-7(5-2-1-3-14-5)9-10-8(12)15-6/h4-5H,1-3H2
InChIKeyJVGGICWIZPUBPV-UHFFFAOYSA-N
XLogP0.85
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde with MolForge

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Related Compounds

[2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentyl]methanamine
CID 114353961
2-methyl-2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]propan-1-amine
CID 114353951
2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethanamine
CID 114353794
N-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]ethanamine
CID 114353920
[1-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]cyclopentyl]methanamine
CID 114353778
3-(oxolan-2-yl)-6-(piperazin-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 114353853
[5-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]furan-2-yl]methanamine
CID 114353797
2-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]pentan-1-amine
CID 114353751
2-methyl-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]butan-1-amine
CID 114353965
2-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]butan-1-amine
CID 114353836
2-amino-4-[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
CID 136872171
[1-[[3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl]triazol-4-yl]methanamine
CID 114353937

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde?
The IUPAC name of 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde (CID 114356284) is 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde.
What is the SMILES notation for 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde?
The canonical SMILES for 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde is O=Cc1nn2c(C3CCCO3)nnc2s1.
What is the InChIKey of 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde?
The InChIKey is JVGGICWIZPUBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c13-4-6-11-12-7(5-2-1-3-14-5)9-10-8(12)15-6/h4-5H,1-3H2.
What are the key properties of 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde?
3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde has a molecular weight of 224.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-carbaldehyde is sourced from PubChem (CID 114356284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).