2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide

C18H12Cl2N4OS — CID 108727944

About 2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide

2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide (PubChem CID 108727944) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
• PubChem CID: 108727944
• Molecular Formula: C18H12Cl2N4OS
• Molecular Weight: 403.29 g/mol
• Exact Mass: 402.01
• IUPAC Name: 2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide
• SMILES: Cc1ccc(-c2csc3nc(NC(=O)c4cc(Cl)ccc4Cl)nn23)cc1
• InChI: InChI=1S/C18H12Cl2N4OS/c1-10-2-4-11(5-3-10)15-9-26-18-22-17(23-24(15)18)21-16(25)13-8-12(19)6-7-14(13)20/h2-9H,1H3,(H,21,23,25)
• InChIKey: UIHKPIDTJYYNKM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 59.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.29
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide (CID 108727944) is 2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide.

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

The canonical SMILES for 2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide is Cc1ccc(-c2csc3nc(NC(=O)c4cc(Cl)ccc4Cl)nn23)cc1.

What is the InChIKey of 2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide?

The InChIKey is UIHKPIDTJYYNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c1-10-2-4-11(5-3-10)15-9-26-18-22-17(23-24(15)18)21-16(25)13-8-12(19)6-7-14(13)20/h2-9H,1H3,(H,21,23,25).

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

2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide has a molecular weight of 403.29 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[6-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]benzamide is sourced from PubChem (CID 108727944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).