3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

C19H16ClN5O2S — CID 4260752

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

3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 4260752) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• PubChem CID: 4260752
• Molecular Formula: C19H16ClN5O2S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.07
• IUPAC Name: 3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
• SMILES: CCOc1ccc(C(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)cc1Cl
• InChI: InChI=1S/C19H16ClN5O2S/c1-3-27-16-8-7-12(10-15(16)20)17(26)21-14-6-4-5-13(9-14)18-24-25-11(2)22-23-19(25)28-18/h4-10H,3H2,1-2H3,(H,21,26)
• InChIKey: DSFMQYUPDVLUSB-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 4260752) is 3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

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

The canonical SMILES for 3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is CCOc1ccc(C(=O)Nc2cccc(-c3nn4c(C)nnc4s3)c2)cc1Cl.

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

The InChIKey is DSFMQYUPDVLUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-3-27-16-8-7-12(10-15(16)20)17(26)21-14-6-4-5-13(9-14)18-24-25-11(2)22-23-19(25)28-18/h4-10H,3H2,1-2H3,(H,21,26).

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

3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 413.89 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 4260752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).