3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H10BrClN4S — CID 3988318

About 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 3988318) has the molecular formula C17H10BrClN4S and a molecular weight of 417.72 g/mol. Its IUPAC name is 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 3988318
• Molecular Formula: C17H10BrClN4S
• Molecular Weight: 417.72 g/mol
• Exact Mass: 415.95
• IUPAC Name: 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: Clc1ccccc1C=Cc1nn2c(-c3ccccc3Br)nnc2s1
• InChI: InChI=1S/C17H10BrClN4S/c18-13-7-3-2-6-12(13)16-20-21-17-23(16)22-15(24-17)10-9-11-5-1-4-8-14(11)19/h1-10H
• InChIKey: WIVKHEUIDJZDJE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 43.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.72
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 3988318) is 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is Clc1ccccc1C=Cc1nn2c(-c3ccccc3Br)nnc2s1.

What is the InChIKey of 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is WIVKHEUIDJZDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrClN4S/c18-13-7-3-2-6-12(13)16-20-21-17-23(16)22-15(24-17)10-9-11-5-1-4-8-14(11)19/h1-10H.

What are the key properties of 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 417.72 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromophenyl)-6-[2-(2-chlorophenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 3988318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).