6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde

C6H5N3OS — CID 87610709

IUPAC6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde
SMILESCc1c(C=O)sc2ncnn12
InChIInChI=1S/C6H5N3OS/c1-4-5(2-10)11-6-7-3-8-9(4)6/h2-3H,1H3
InChIKeyMFJUPLCSTWTURK-UHFFFAOYSA-N
MW167.19 g/mol
LogP0.91
Rot. Bonds1

About 6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde

6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde (PubChem CID 87610709) has the molecular formula C6H5N3OS and a molecular weight of 167.19 g/mol. Its IUPAC name is 6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde.

Molecular Properties

Compound Name6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde
PubChem CID87610709
Molecular FormulaC6H5N3OS
Molecular Weight167.19 g/mol
Exact Mass167.02
IUPAC Name6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde
SMILESCc1c(C=O)sc2ncnn12
InChIInChI=1S/C6H5N3OS/c1-4-5(2-10)11-6-7-3-8-9(4)6/h2-3H,1H3
InChIKeyMFJUPLCSTWTURK-UHFFFAOYSA-N
XLogP0.91
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde?
The IUPAC name of 6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde (CID 87610709) is 6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde.
What is the SMILES notation for 6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde?
The canonical SMILES for 6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde is Cc1c(C=O)sc2ncnn12.
What is the InChIKey of 6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde?
The InChIKey is MFJUPLCSTWTURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3OS/c1-4-5(2-10)11-6-7-3-8-9(4)6/h2-3H,1H3.
What are the key properties of 6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde?
6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde has a molecular weight of 167.19 g/mol, XLogP of 0.91, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazole-5-carbaldehyde is sourced from PubChem (CID 87610709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).