2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide

C20H18BrN5O2S — CID 17274606

About 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide

2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide (PubChem CID 17274606) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
• PubChem CID: 17274606
• Molecular Formula: C20H18BrN5O2S
• Molecular Weight: 472.37 g/mol
• Exact Mass: 471.04
• IUPAC Name: 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
• SMILES: Cc1nnc2sc(-c3ccccc3NC(=O)C(C)(C)Oc3ccc(Br)cc3)nn12
• InChI: InChI=1S/C20H18BrN5O2S/c1-12-23-24-19-26(12)25-17(29-19)15-6-4-5-7-16(15)22-18(27)20(2,3)28-14-10-8-13(21)9-11-14/h4-11H,1-3H3,(H,22,27)
• InChIKey: SVEFASBKWWFDKQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.37
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?

The IUPAC name of 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide (CID 17274606) is 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide.

What is the SMILES notation for 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?

The canonical SMILES for 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide is Cc1nnc2sc(-c3ccccc3NC(=O)C(C)(C)Oc3ccc(Br)cc3)nn12.

What is the InChIKey of 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?

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

What are the key properties of 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide?

2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide has a molecular weight of 472.37 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenoxy)-2-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide is sourced from PubChem (CID 17274606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).