3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline

C23H18FN7O — CID 59604103

IUPAC3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)c1
InChIInChI=1S/C23H18FN7O/c1-30(2)17-7-5-6-16(14-17)22-26-23(32-28-22)20-21(15-10-12-25-13-11-15)31(29-27-20)19-9-4-3-8-18(19)24/h3-14H,1-2H3
InChIKeyZFLNAJSSXIUJBK-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.25
Rot. Bonds5

About 3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline

3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline (PubChem CID 59604103) has the molecular formula C23H18FN7O and a molecular weight of 427.44 g/mol. Its IUPAC name is 3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline
PubChem CID59604103
Molecular FormulaC23H18FN7O
Molecular Weight427.44 g/mol
Exact Mass427.16
IUPAC Name3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline
SMILESCN(C)c1cccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)c1
InChIInChI=1S/C23H18FN7O/c1-30(2)17-7-5-6-16(14-17)22-26-23(32-28-22)20-21(15-10-12-25-13-11-15)31(29-27-20)19-9-4-3-8-18(19)24/h3-14H,1-2H3
InChIKeyZFLNAJSSXIUJBK-UHFFFAOYSA-N
XLogP4.25
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline?
The IUPAC name of 3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline (CID 59604103) is 3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline.
What is the SMILES notation for 3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline?
The canonical SMILES for 3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline is CN(C)c1cccc(-c2noc(-c3nnn(-c4ccccc4F)c3-c3ccncc3)n2)c1.
What is the InChIKey of 3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline?
The InChIKey is ZFLNAJSSXIUJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O/c1-30(2)17-7-5-6-16(14-17)22-26-23(32-28-22)20-21(15-10-12-25-13-11-15)31(29-27-20)19-9-4-3-8-18(19)24/h3-14H,1-2H3.
What are the key properties of 3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline?
3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline has a molecular weight of 427.44 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(2-fluorophenyl)-5-pyridin-4-yltriazol-4-yl]-1,2,4-oxadiazol-3-yl]-N,N-dimethylaniline is sourced from PubChem (CID 59604103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).