3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

C11H9FN4O2S — CID 136789824

About 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol

3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (PubChem CID 136789824) has the molecular formula C11H9FN4O2S and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.

Molecular Properties

• Compound Name: 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
• PubChem CID: 136789824
• Molecular Formula: C11H9FN4O2S
• Molecular Weight: 280.28 g/mol
• Exact Mass: 280.04
• IUPAC Name: 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol
• SMILES: COCc1nnc2sc(-c3c(O)cccc3F)nn12
• InChI: InChI=1S/C11H9FN4O2S/c1-18-5-8-13-14-11-16(8)15-10(19-11)9-6(12)3-2-4-7(9)17/h2-4,17H,5H2,1H3
• InChIKey: WHGUQYHIOFXWFL-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 72.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	280.28
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?

The IUPAC name of 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol (CID 136789824) is 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol.

What is the SMILES notation for 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?

The canonical SMILES for 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is COCc1nnc2sc(-c3c(O)cccc3F)nn12.

What is the InChIKey of 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?

The InChIKey is WHGUQYHIOFXWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O2S/c1-18-5-8-13-14-11-16(8)15-10(19-11)9-6(12)3-2-4-7(9)17/h2-4,17H,5H2,1H3.

What are the key properties of 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol?

3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol has a molecular weight of 280.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-[3-(methoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenol is sourced from PubChem (CID 136789824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).