4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide

C17H8Cl3N5O3S — CID 108742466

About 4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide

4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide (PubChem CID 108742466) has the molecular formula C17H8Cl3N5O3S and a molecular weight of 468.71 g/mol. Its IUPAC name is 4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
• PubChem CID: 108742466
• Molecular Formula: C17H8Cl3N5O3S
• Molecular Weight: 468.71 g/mol
• Exact Mass: 466.94
• IUPAC Name: 4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
• SMILES: O=C(Nc1nc2scc(-c3cc(Cl)ccc3Cl)n2n1)c1ccc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C17H8Cl3N5O3S/c18-8-2-4-12(20)11(5-8)14-7-29-17-22-16(23-24(14)17)21-15(26)10-3-1-9(19)6-13(10)25(27)28/h1-7H,(H,21,23,26)
• InChIKey: HAMWCZAZANBRRS-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 102.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.71
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide (CID 108742466) is 4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide.

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

The canonical SMILES for 4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide is O=C(Nc1nc2scc(-c3cc(Cl)ccc3Cl)n2n1)c1ccc(Cl)cc1[N+](=O)[O-].

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

The InChIKey is HAMWCZAZANBRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl3N5O3S/c18-8-2-4-12(20)11(5-8)14-7-29-17-22-16(23-24(14)17)21-15(26)10-3-1-9(19)6-13(10)25(27)28/h1-7H,(H,21,23,26).

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

4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide has a molecular weight of 468.71 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 108742466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).