4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid

C21H15FN4O3 — CID 162676187

IUPAC4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCc1cc(Oc2cccc(F)c2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H15FN4O3/c1-13-9-20(29-17-4-2-3-16(22)10-17)23-11-19(13)26-12-18(24-25-26)14-5-7-15(8-6-14)21(27)28/h2-12H,1H3,(H,27,28)
InChIKeyXHYGZIQLMGFFEU-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.27
Rot. Bonds5

About 4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid

4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid (PubChem CID 162676187) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
PubChem CID162676187
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC Name4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCc1cc(Oc2cccc(F)c2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H15FN4O3/c1-13-9-20(29-17-4-2-3-16(22)10-17)23-11-19(13)26-12-18(24-25-26)14-5-7-15(8-6-14)21(27)28/h2-12H,1H3,(H,27,28)
InChIKeyXHYGZIQLMGFFEU-UHFFFAOYSA-N
XLogP4.27
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-({2-[1-(3-Fluoro-4-Hydroxyphenyl)-1h-1,2,3-Triazol-4-Yl]quinolin-5-Yl}oxy)benzoic Acid
CID 91667576
4-Fluoro-2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-[2-(triazol-2-yl)ethyl]-3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid
CID 59569091
3-[4-(4-Pentoxyphenyl)triazol-1-yl]-5-(4-piperidin-4-ylphenyl)benzoic acid
CID 135356877
3-[1-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834055
3-[1-[4-(3-Methoxyphenyl)phenyl]triazol-4-yl]benzoic acid
CID 156834056
3-[4-[4-(2-Fluoro-5-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834106
4-[4-[4-(3-fluorophenyl)triazol-1-yl]phenoxy]-N-methylpyridine-2-carboxamide
CID 155517117
3-(4-Piperidin-4-ylphenyl)-5-[4-[4-(trifluoromethoxy)phenyl]triazol-1-yl]benzoic acid
CID 155525420
4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenoxy]-N-methylpyridine-2-carboxamide
CID 155558367
3-[4-[4-(2,5-Dimethoxyphenyl)phenyl]triazol-1-yl]benzoic acid
CID 156834086
4-(4-(4-Methoxyphenyl)-1h-1,2,3-triazol-1-yl)benzoic acid
CID 58156965
US10968198, Example 40
CID 122457220

Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid (CID 162676187) is 4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid is Cc1cc(Oc2cccc(F)c2)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The InChIKey is XHYGZIQLMGFFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3/c1-13-9-20(29-17-4-2-3-16(22)10-17)23-11-19(13)26-12-18(24-25-26)14-5-7-15(8-6-14)21(27)28/h2-12H,1H3,(H,27,28).
What are the key properties of 4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid has a molecular weight of 390.37 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[6-(3-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 162676187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).