4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide

C22H20Cl2N4O2S — CID 108752424

About 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide

4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide (PubChem CID 108752424) has the molecular formula C22H20Cl2N4O2S and a molecular weight of 475.40 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
• PubChem CID: 108752424
• Molecular Formula: C22H20Cl2N4O2S
• Molecular Weight: 475.40 g/mol
• Exact Mass: 474.07
• IUPAC Name: 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide
• SMILES: Cc1cc(OCCCC(=O)Nc2nc3scc(-c4ccc(Cl)cc4)n3n2)cc(C)c1Cl
• InChI: InChI=1S/C22H20Cl2N4O2S/c1-13-10-17(11-14(2)20(13)24)30-9-3-4-19(29)25-21-26-22-28(27-21)18(12-31-22)15-5-7-16(23)8-6-15/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,27,29)
• InChIKey: FJMHYEMCORPHIA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.40
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?

The IUPAC name of 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide (CID 108752424) is 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide.

What is the SMILES notation for 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?

The canonical SMILES for 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide is Cc1cc(OCCCC(=O)Nc2nc3scc(-c4ccc(Cl)cc4)n3n2)cc(C)c1Cl.

What is the InChIKey of 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?

The InChIKey is FJMHYEMCORPHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O2S/c1-13-10-17(11-14(2)20(13)24)30-9-3-4-19(29)25-21-26-22-28(27-21)18(12-31-22)15-5-7-16(23)8-6-15/h5-8,10-12H,3-4,9H2,1-2H3,(H,25,27,29).

What are the key properties of 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide?

4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide has a molecular weight of 475.40 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-3,5-dimethylphenoxy)-N-[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]butanamide is sourced from PubChem (CID 108752424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).