2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide

C20H18BrN5O2S — CID 3536989

About 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide

2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide (PubChem CID 3536989) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
• PubChem CID: 3536989
• Molecular Formula: C20H18BrN5O2S
• Molecular Weight: 472.37 g/mol
• Exact Mass: 471.04
• IUPAC Name: 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
• SMILES: CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc(Br)cc4)c3)nn12
• InChI: InChI=1S/C20H18BrN5O2S/c1-3-17-23-24-20-26(17)25-19(29-20)13-5-4-12(2)16(10-13)22-18(27)11-28-15-8-6-14(21)7-9-15/h4-10H,3,11H2,1-2H3,(H,22,27)
• InChIKey: KJUUKCWBADSFEK-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.37
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide?

The IUPAC name of 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide (CID 3536989) is 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide.

What is the SMILES notation for 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide?

The canonical SMILES for 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide is CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc(Br)cc4)c3)nn12.

What is the InChIKey of 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide?

The InChIKey is KJUUKCWBADSFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S/c1-3-17-23-24-20-26(17)25-19(29-20)13-5-4-12(2)16(10-13)22-18(27)11-28-15-8-6-14(21)7-9-15/h4-10H,3,11H2,1-2H3,(H,22,27).

What are the key properties of 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide?

2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide has a molecular weight of 472.37 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide is sourced from PubChem (CID 3536989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).