5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide

C19H12BrClN4S — CID 82565824

About 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide

5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide (PubChem CID 82565824) has the molecular formula C19H12BrClN4S and a molecular weight of 443.76 g/mol. Its IUPAC name is 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide.

Molecular Properties

• Compound Name: 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide
• PubChem CID: 82565824
• Molecular Formula: C19H12BrClN4S
• Molecular Weight: 443.76 g/mol
• Exact Mass: 441.97
• IUPAC Name: 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide
• SMILES: NC(=S)c1ccc(-c2cccc(Br)c2)n2nc(-c3cccc(Cl)c3)nc12
• InChI: InChI=1S/C19H12BrClN4S/c20-13-5-1-3-11(9-13)16-8-7-15(17(22)26)19-23-18(24-25(16)19)12-4-2-6-14(21)10-12/h1-10H,(H2,22,26)
• InChIKey: JPNSBSWVZCLYMM-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 56.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.76
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?

The IUPAC name of 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide (CID 82565824) is 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide.

What is the SMILES notation for 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?

The canonical SMILES for 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide is NC(=S)c1ccc(-c2cccc(Br)c2)n2nc(-c3cccc(Cl)c3)nc12.

What is the InChIKey of 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?

The InChIKey is JPNSBSWVZCLYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrClN4S/c20-13-5-1-3-11(9-13)16-8-7-15(17(22)26)19-23-18(24-25(16)19)12-4-2-6-14(21)10-12/h1-10H,(H2,22,26).

What are the key properties of 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide?

5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide has a molecular weight of 443.76 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carbothioamide is sourced from PubChem (CID 82565824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).