4-(1,2,4-thiadiazol-5-yloxymethyl)aniline

C₉H₉N₃OS — CID 65274184

About 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline

4-(1,2,4-thiadiazol-5-yloxymethyl)aniline (PubChem CID 65274184) has the molecular formula C₉H₉N₃OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline.

Molecular Properties

• Compound Name: 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline
• PubChem CID: 65274184
• Molecular Formula: C₉H₉N₃OS
• Molecular Weight: 207.26 g/mol
• Exact Mass: 207.05
• IUPAC Name: 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline
• SMILES: Nc1ccc(COc2ncns2)cc1
• InChI: InChI=1S/C9H9N3OS/c10-8-3-1-7(2-4-8)5-13-9-11-6-12-14-9/h1-4,6H,5,10H2
• InChIKey: HZYGHQCJXKYGNB-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 61.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	207.26
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline?

The IUPAC name of 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline (CID 65274184) is 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline.

What is the SMILES notation for 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline?

The canonical SMILES for 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline is Nc1ccc(COc2ncns2)cc1.

What is the InChIKey of 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline?

The InChIKey is HZYGHQCJXKYGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c10-8-3-1-7(2-4-8)5-13-9-11-6-12-14-9/h1-4,6H,5,10H2.

What are the key properties of 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline?

4-(1,2,4-thiadiazol-5-yloxymethyl)aniline has a molecular weight of 207.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,2,4-thiadiazol-5-yloxymethyl)aniline is sourced from PubChem (CID 65274184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 65274184 — identifiers, structure, computed properties (public domain)

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