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

C22H16FN3O3 — CID 156834055

IUPAC3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
SMILESCOc1ccc(F)c(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIInChI=1S/C22H16FN3O3/c1-29-18-9-10-20(23)19(12-18)14-5-7-17(8-6-14)26-13-21(24-25-26)15-3-2-4-16(11-15)22(27)28/h2-13H,1H3,(H,27,28)
InChIKeyXUWSASGEQPTUBD-UHFFFAOYSA-N
MW389.39 g/mol
LogP4.45
Rot. Bonds5

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

3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid (PubChem CID 156834055) has the molecular formula C22H16FN3O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
PubChem CID156834055
Molecular FormulaC22H16FN3O3
Molecular Weight389.39 g/mol
Exact Mass389.12
IUPAC Name3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
SMILESCOc1ccc(F)c(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1
InChIInChI=1S/C22H16FN3O3/c1-29-18-9-10-20(23)19(12-18)14-5-7-17(8-6-14)26-13-21(24-25-26)15-3-2-4-16(11-15)22(27)28/h2-13H,1H3,(H,27,28)
InChIKeyXUWSASGEQPTUBD-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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Related Compounds

3-[4-(4-Pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356877
3-[1-[4-(3-Methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834056
3-[1-[4-(3,5-Dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834062
3-[4-[4-(2,3-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834078
3-[1-[4-(2,3-Dimethoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834102
3-[4-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834106
1-(3-methoxyphenyl)-3-(1-phenyl-1H-tetrazol-5-yl)propan-1-one
CID 46890426
3-(4-Piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid
CID 155525420
4-[4-[[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]methyl]triazol-1-yl]benzoic acid
CID 156017387
4-[2-(4-Carbamoyl-2-methylphenyl)-3-(4-methoxyphenyl)pyrrol-1-yl]-2-fluorobenzoic acid
CID 46179567
3-[1-[4-(2,3-Dihydro-1,4-benzodioxin-6-yl)phenyl]triazol-4-yl]benzoic acid
CID 156834075
3-[4-[4-(2,5-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834086

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid (CID 156834055) is 3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid is COc1ccc(F)c(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1.
What is the InChIKey of 3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid?
The InChIKey is XUWSASGEQPTUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O3/c1-29-18-9-10-20(23)19(12-18)14-5-7-17(8-6-14)26-13-21(24-25-26)15-3-2-4-16(11-15)22(27)28/h2-13H,1H3,(H,27,28).
What are the key properties of 3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid?
3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-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-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 156834055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).