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

C13H14FN5O2S2 — CID 110400999

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

1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide (PubChem CID 110400999) has the molecular formula C13H14FN5O2S2 and a molecular weight of 355.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide
• PubChem CID: 110400999
• Molecular Formula: C13H14FN5O2S2
• Molecular Weight: 355.42 g/mol
• Exact Mass: 355.06
• IUPAC Name: 1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide
• SMILES: Cc1nnc2sc(CCNS(=O)(=O)Cc3ccc(F)cc3)nn12
• InChI: InChI=1S/C13H14FN5O2S2/c1-9-16-17-13-19(9)18-12(22-13)6-7-15-23(20,21)8-10-2-4-11(14)5-3-10/h2-5,15H,6-8H2,1H3
• InChIKey: KLVREXHODFTGJY-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 89.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.42
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide (CID 110400999) is 1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide.

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

The canonical SMILES for 1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide is Cc1nnc2sc(CCNS(=O)(=O)Cc3ccc(F)cc3)nn12.

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

The InChIKey is KLVREXHODFTGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O2S2/c1-9-16-17-13-19(9)18-12(22-13)6-7-15-23(20,21)8-10-2-4-11(14)5-3-10/h2-5,15H,6-8H2,1H3.

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

1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide has a molecular weight of 355.42 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 110400999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).