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

C10H6N4OS — CID 50850384

IUPAC3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde
SMILESO=Cc1cccc(-c2nn3cnnc3s2)c1
InChIInChI=1S/C10H6N4OS/c15-5-7-2-1-3-8(4-7)9-13-14-6-11-12-10(14)16-9/h1-6H
InChIKeyMUYSVYOEIQXSCN-UHFFFAOYSA-N
MW230.25 g/mol
LogP1.67
Rot. Bonds2

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

3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde (PubChem CID 50850384) has the molecular formula C10H6N4OS and a molecular weight of 230.25 g/mol. Its IUPAC name is 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde.

Molecular Properties

Compound Name3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde
PubChem CID50850384
Molecular FormulaC10H6N4OS
Molecular Weight230.25 g/mol
Exact Mass230.03
IUPAC Name3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde
SMILESO=Cc1cccc(-c2nn3cnnc3s2)c1
InChIInChI=1S/C10H6N4OS/c15-5-7-2-1-3-8(4-7)9-13-14-6-11-12-10(14)16-9/h1-6H
InChIKeyMUYSVYOEIQXSCN-UHFFFAOYSA-N
XLogP1.67
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 51.67
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 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde?
The IUPAC name of 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde (CID 50850384) is 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde.
What is the SMILES notation for 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde?
The canonical SMILES for 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde is O=Cc1cccc(-c2nn3cnnc3s2)c1.
What is the InChIKey of 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde?
The InChIKey is MUYSVYOEIQXSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4OS/c15-5-7-2-1-3-8(4-7)9-13-14-6-11-12-10(14)16-9/h1-6H.
What are the key properties of 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde?
3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde has a molecular weight of 230.25 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)benzaldehyde is sourced from PubChem (CID 50850384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).