3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C17H21FN6S — CID 75605359

About 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 75605359) has the molecular formula C17H21FN6S and a molecular weight of 360.46 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 75605359
• Molecular Formula: C17H21FN6S
• Molecular Weight: 360.46 g/mol
• Exact Mass: 360.15
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: CC(C)CC1CC(c2nn3c(Cc4ccc(F)cc4)nnc3s2)NN1
• InChI: InChI=1S/C17H21FN6S/c1-10(2)7-13-9-14(20-19-13)16-23-24-15(21-22-17(24)25-16)8-11-3-5-12(18)6-4-11/h3-6,10,13-14,19-20H,7-9H2,1-2H3
• InChIKey: AGXGDYOEKLEUJD-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 67.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.46
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 75605359) is 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is CC(C)CC1CC(c2nn3c(Cc4ccc(F)cc4)nnc3s2)NN1.

What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is AGXGDYOEKLEUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6S/c1-10(2)7-13-9-14(20-19-13)16-23-24-15(21-22-17(24)25-16)8-11-3-5-12(18)6-4-11/h3-6,10,13-14,19-20H,7-9H2,1-2H3.

What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 360.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-6-[5-(2-methylpropyl)pyrazolidin-3-yl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 75605359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).