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

C13H12ClN5OS — CID 110400922

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

3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide (PubChem CID 110400922) has the molecular formula C13H12ClN5OS and a molecular weight of 321.79 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
• PubChem CID: 110400922
• Molecular Formula: C13H12ClN5OS
• Molecular Weight: 321.79 g/mol
• Exact Mass: 321.05
• IUPAC Name: 3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
• SMILES: Cc1nnc2sc(CCNC(=O)c3cccc(Cl)c3)nn12
• InChI: InChI=1S/C13H12ClN5OS/c1-8-16-17-13-19(8)18-11(21-13)5-6-15-12(20)9-3-2-4-10(14)7-9/h2-4,7H,5-6H2,1H3,(H,15,20)
• InChIKey: QLGPSUOCILVJCS-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.79
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide (CID 110400922) is 3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide is Cc1nnc2sc(CCNC(=O)c3cccc(Cl)c3)nn12.

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

The InChIKey is QLGPSUOCILVJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5OS/c1-8-16-17-13-19(8)18-11(21-13)5-6-15-12(20)9-3-2-4-10(14)7-9/h2-4,7H,5-6H2,1H3,(H,15,20).

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

3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide has a molecular weight of 321.79 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide is sourced from PubChem (CID 110400922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).