3-methyl-1,2,4-thiadiazole-5-carbaldehyde

C4H4N2OS — CID 28951153

IUPAC3-methyl-1,2,4-thiadiazole-5-carbaldehyde
SMILESCc1nsc(C=O)n1
InChIInChI=1S/C4H4N2OS/c1-3-5-4(2-7)8-6-3/h2H,1H3
InChIKeyKMRAKSZKICEKLT-UHFFFAOYSA-N
MW128.16 g/mol
LogP0.66
Rot. Bonds1

About 3-methyl-1,2,4-thiadiazole-5-carbaldehyde

3-methyl-1,2,4-thiadiazole-5-carbaldehyde (PubChem CID 28951153) has the molecular formula C4H4N2OS and a molecular weight of 128.16 g/mol. Its IUPAC name is 3-methyl-1,2,4-thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-methyl-1,2,4-thiadiazole-5-carbaldehyde
PubChem CID28951153
Molecular FormulaC4H4N2OS
Molecular Weight128.16 g/mol
Exact Mass128.00
IUPAC Name3-methyl-1,2,4-thiadiazole-5-carbaldehyde
SMILESCc1nsc(C=O)n1
InChIInChI=1S/C4H4N2OS/c1-3-5-4(2-7)8-6-3/h2H,1H3
InChIKeyKMRAKSZKICEKLT-UHFFFAOYSA-N
XLogP0.66
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.16
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-1,2,4-thiadiazole-5-carbaldehyde?
The IUPAC name of 3-methyl-1,2,4-thiadiazole-5-carbaldehyde (CID 28951153) is 3-methyl-1,2,4-thiadiazole-5-carbaldehyde.
What is the SMILES notation for 3-methyl-1,2,4-thiadiazole-5-carbaldehyde?
The canonical SMILES for 3-methyl-1,2,4-thiadiazole-5-carbaldehyde is Cc1nsc(C=O)n1.
What is the InChIKey of 3-methyl-1,2,4-thiadiazole-5-carbaldehyde?
The InChIKey is KMRAKSZKICEKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2OS/c1-3-5-4(2-7)8-6-3/h2H,1H3.
What are the key properties of 3-methyl-1,2,4-thiadiazole-5-carbaldehyde?
3-methyl-1,2,4-thiadiazole-5-carbaldehyde has a molecular weight of 128.16 g/mol, XLogP of 0.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2,4-thiadiazole-5-carbaldehyde is sourced from PubChem (CID 28951153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).