5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

C21H11F4N7O — CID 59604138

About 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole

5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (PubChem CID 59604138) has the molecular formula C21H11F4N7O and a molecular weight of 453.36 g/mol. Its IUPAC name is 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
• PubChem CID: 59604138
• Molecular Formula: C21H11F4N7O
• Molecular Weight: 453.36 g/mol
• Exact Mass: 453.10
• IUPAC Name: 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
• SMILES: Fc1ccccc1-n1nnc(-c2nc(-c3ccc(C(F)(F)F)nc3)no2)c1-c1ccncc1
• InChI: InChI=1S/C21H11F4N7O/c22-14-3-1-2-4-15(14)32-18(12-7-9-26-10-8-12)17(29-31-32)20-28-19(30-33-20)13-5-6-16(27-11-13)21(23,24)25/h1-11H
• InChIKey: WNAQZXNEJFHDGB-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 95.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.36
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?

The IUPAC name of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole (CID 59604138) is 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole.

What is the SMILES notation for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?

The canonical SMILES for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is Fc1ccccc1-n1nnc(-c2nc(-c3ccc(C(F)(F)F)nc3)no2)c1-c1ccncc1.

What is the InChIKey of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?

The InChIKey is WNAQZXNEJFHDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F4N7O/c22-14-3-1-2-4-15(14)32-18(12-7-9-26-10-8-12)17(29-31-32)20-28-19(30-33-20)13-5-6-16(27-11-13)21(23,24)25/h1-11H.

What are the key properties of 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole?

5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole has a molecular weight of 453.36 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59604138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).