5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

C19H16BrN5O2S — CID 17335796

About 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 17335796) has the molecular formula C19H16BrN5O2S and a molecular weight of 458.34 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• PubChem CID: 17335796
• Molecular Formula: C19H16BrN5O2S
• Molecular Weight: 458.34 g/mol
• Exact Mass: 457.02
• IUPAC Name: 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• SMILES: COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1-c1nn2c(C)nnc2s1
• InChI: InChI=1S/C19H16BrN5O2S/c1-10-8-12(20)9-14(16(10)27-3)17(26)21-15-7-5-4-6-13(15)18-24-25-11(2)22-23-19(25)28-18/h4-9H,1-3H3,(H,21,26)
• InChIKey: BYLSEMUYVMLCKL-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.34
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?

The IUPAC name of 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 17335796) is 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

What is the SMILES notation for 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?

The canonical SMILES for 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is COc1c(C)cc(Br)cc1C(=O)Nc1ccccc1-c1nn2c(C)nnc2s1.

What is the InChIKey of 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?

The InChIKey is BYLSEMUYVMLCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2S/c1-10-8-12(20)9-14(16(10)27-3)17(26)21-15-7-5-4-6-13(15)18-24-25-11(2)22-23-19(25)28-18/h4-9H,1-3H3,(H,21,26).

What are the key properties of 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?

5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 458.34 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methoxy-3-methyl-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 17335796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).