N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide

C18H12F3N5O2S — CID 53095833

About N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide

N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide (PubChem CID 53095833) has the molecular formula C18H12F3N5O2S and a molecular weight of 419.39 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 53095833
• Molecular Formula: C18H12F3N5O2S
• Molecular Weight: 419.39 g/mol
• Exact Mass: 419.07
• IUPAC Name: N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide
• SMILES: COc1ccc(-c2nnc3sc(NC(=O)c4ccccc4C(F)(F)F)nn23)cc1
• InChI: InChI=1S/C18H12F3N5O2S/c1-28-11-8-6-10(7-9-11)14-23-24-17-26(14)25-16(29-17)22-15(27)12-4-2-3-5-13(12)18(19,20)21/h2-9H,1H3,(H,22,25,27)
• InChIKey: XIXDDPJMNVUOIM-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.39
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide (CID 53095833) is N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide is COc1ccc(-c2nnc3sc(NC(=O)c4ccccc4C(F)(F)F)nn23)cc1.

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

The InChIKey is XIXDDPJMNVUOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2S/c1-28-11-8-6-10(7-9-11)14-23-24-17-26(14)25-16(29-17)22-15(27)12-4-2-3-5-13(12)18(19,20)21/h2-9H,1H3,(H,22,25,27).

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

N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 419.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 53095833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).