3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

C24H21FN4O4 — CID 118020612

IUPAC3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)cc4)n[nH]3)cc2)cn1)C(=O)O
InChIInChI=1S/C24H21FN4O4/c1-24(2,22(30)31)14-32-20-12-7-17(13-26-20)15-3-5-16(6-4-15)21-27-23(29-28-21)33-19-10-8-18(25)9-11-19/h3-13H,14H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyLICJNLXEGHATCY-UHFFFAOYSA-N
MW448.45 g/mol
LogP4.95
Rot. Bonds8

About 3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid

3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (PubChem CID 118020612) has the molecular formula C24H21FN4O4 and a molecular weight of 448.45 g/mol. Its IUPAC name is 3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
PubChem CID118020612
Molecular FormulaC24H21FN4O4
Molecular Weight448.45 g/mol
Exact Mass448.15
IUPAC Name3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)cc4)n[nH]3)cc2)cn1)C(=O)O
InChIInChI=1S/C24H21FN4O4/c1-24(2,22(30)31)14-32-20-12-7-17(13-26-20)15-3-5-16(6-4-15)21-27-23(29-28-21)33-19-10-8-18(25)9-11-19/h3-13H,14H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyLICJNLXEGHATCY-UHFFFAOYSA-N
XLogP4.95
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid (CID 118020612) is 3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(Oc4ccc(F)cc4)n[nH]3)cc2)cn1)C(=O)O.
What is the InChIKey of 3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
The InChIKey is LICJNLXEGHATCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O4/c1-24(2,22(30)31)14-32-20-12-7-17(13-26-20)15-3-5-16(6-4-15)21-27-23(29-28-21)33-19-10-8-18(25)9-11-19/h3-13H,14H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid?
3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid has a molecular weight of 448.45 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118020612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).