1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol

C25H20FN7O2 — CID 59604129

IUPAC1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol
SMILESOC1CN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1
InChIInChI=1S/C25H20FN7O2/c26-20-3-1-2-4-21(20)33-23(17-9-11-27-12-10-17)22(29-31-33)25-28-24(30-35-25)18-7-5-16(6-8-18)13-32-14-19(34)15-32/h1-12,19,34H,13-15H2
InChIKeyWGPFJSGIZQYPLS-UHFFFAOYSA-N
MW469.48 g/mol
LogP3.36
Rot. Bonds6

About 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol

1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol (PubChem CID 59604129) has the molecular formula C25H20FN7O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol
PubChem CID59604129
Molecular FormulaC25H20FN7O2
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC Name1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol
SMILESOC1CN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1
InChIInChI=1S/C25H20FN7O2/c26-20-3-1-2-4-21(20)33-23(17-9-11-27-12-10-17)22(29-31-33)25-28-24(30-35-25)18-7-5-16(6-8-18)13-32-14-19(34)15-32/h1-12,19,34H,13-15H2
InChIKeyWGPFJSGIZQYPLS-UHFFFAOYSA-N
XLogP3.36
TPSA105.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol?
The IUPAC name of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol (CID 59604129) is 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol.
What is the SMILES notation for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol?
The canonical SMILES for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol is OC1CN(Cc2ccc(-c3noc(-c4nnn(-c5ccccc5F)c4-c4ccncc4)n3)cc2)C1.
What is the InChIKey of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol?
The InChIKey is WGPFJSGIZQYPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O2/c26-20-3-1-2-4-21(20)33-23(17-9-11-27-12-10-17)22(29-31-33)25-28-24(30-35-25)18-7-5-16(6-8-18)13-32-14-19(34)15-32/h1-12,19,34H,13-15H2.
What are the key properties of 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol?
1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol has a molecular weight of 469.48 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidin-3-ol is sourced from PubChem (CID 59604129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).