3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid

C22H16FN3O3 — CID 156834106

IUPAC3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
SMILESCOc1ccc(F)c(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIInChI=1S/C22H16FN3O3/c1-29-18-9-10-20(23)19(12-18)14-5-7-15(8-6-14)21-13-26(25-24-21)17-4-2-3-16(11-17)22(27)28/h2-13H,1H3,(H,27,28)
InChIKeyHDKGTPLDMNGTFI-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.45
Rot. Bonds5

About 3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid

3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 156834106) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID156834106
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
SMILESCOc1ccc(F)c(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIInChI=1S/C22H16FN3O3/c1-29-18-9-10-20(23)19(12-18)14-5-7-15(8-6-14)21-13-26(25-24-21)17-4-2-3-16(11-17)22(27)28/h2-13H,1H3,(H,27,28)
InChIKeyHDKGTPLDMNGTFI-UHFFFAOYSA-N
XLogP4.45
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid (CID 156834106) is 3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid is COc1ccc(F)c(-c2ccc(-c3cn(-c4cccc(C(=O)O)c4)nn3)cc2)c1.
What is the InChIKey of 3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is HDKGTPLDMNGTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3/c1-29-18-9-10-20(23)19(12-18)14-5-7-15(8-6-14)21-13-26(25-24-21)17-4-2-3-16(11-17)22(27)28/h2-13H,1H3,(H,27,28).
What are the key properties of 3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 389.39 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 156834106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).