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

C21H11F4N7O — CID 59604138

IUPAC5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESFc1ccccc1-n1nnc(-c2nc(-c3ccc(C(F)(F)F)nc3)no2)c1-c1ccncc1
InChIInChI=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
InChIKeyWNAQZXNEJFHDGB-UHFFFAOYSA-N
MW453.36 g/mol
LogP4.60
Rot. Bonds4

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 Name5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
PubChem CID59604138
Molecular FormulaC21H11F4N7O
Molecular Weight453.36 g/mol
Exact Mass453.10
IUPAC Name5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]-1,2,4-oxadiazole
SMILESFc1ccccc1-n1nnc(-c2nc(-c3ccc(C(F)(F)F)nc3)no2)c1-c1ccncc1
InChIInChI=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
InChIKeyWNAQZXNEJFHDGB-UHFFFAOYSA-N
XLogP4.60
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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).