3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole

C25H20FN7O — CID 59604192

IUPAC3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole
SMILESFc1ccccc1-n1nnc(-c2nc(-c3ccc(CN4CCC4)cc3)no2)c1-c1ccncc1
InChIInChI=1S/C25H20FN7O/c26-20-4-1-2-5-21(20)33-23(18-10-12-27-13-11-18)22(29-31-33)25-28-24(30-34-25)19-8-6-17(7-9-19)16-32-14-3-15-32/h1-2,4-13H,3,14-16H2
InChIKeyLKTYKTUWIOAVIH-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.39
Rot. Bonds6

About 3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole

3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole (PubChem CID 59604192) has the molecular formula C25H20FN7O and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole
PubChem CID59604192
Molecular FormulaC25H20FN7O
Molecular Weight453.48 g/mol
Exact Mass453.17
IUPAC Name3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole
SMILESFc1ccccc1-n1nnc(-c2nc(-c3ccc(CN4CCC4)cc3)no2)c1-c1ccncc1
InChIInChI=1S/C25H20FN7O/c26-20-4-1-2-5-21(20)33-23(18-10-12-27-13-11-18)22(29-31-33)25-28-24(30-34-25)19-8-6-17(7-9-19)16-32-14-3-15-32/h1-2,4-13H,3,14-16H2
InChIKeyLKTYKTUWIOAVIH-UHFFFAOYSA-N
XLogP4.39
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole (CID 59604192) is 3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole is Fc1ccccc1-n1nnc(-c2nc(-c3ccc(CN4CCC4)cc3)no2)c1-c1ccncc1.
What is the InChIKey of 3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole?
The InChIKey is LKTYKTUWIOAVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O/c26-20-4-1-2-5-21(20)33-23(18-10-12-27-13-11-18)22(29-31-33)25-28-24(30-34-25)19-8-6-17(7-9-19)16-32-14-3-15-32/h1-2,4-13H,3,14-16H2.
What are the key properties of 3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole?
3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole has a molecular weight of 453.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-1-ylmethyl)phenyl]-5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 59604192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).