4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid

C21H15FN4O3 — CID 162676089

IUPAC4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCc1cc(Oc2ccccc2F)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H15FN4O3/c1-13-10-20(29-19-5-3-2-4-16(19)22)23-11-18(13)26-12-17(24-25-26)14-6-8-15(9-7-14)21(27)28/h2-12H,1H3,(H,27,28)
InChIKeySTLKVEKCOPKMPP-UHFFFAOYSA-N
MW390.37 g/mol
LogP4.27
Rot. Bonds5

About 4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid

4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid (PubChem CID 162676089) has the molecular formula C21H15FN4O3 and a molecular weight of 390.37 g/mol. Its IUPAC name is 4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
PubChem CID162676089
Molecular FormulaC21H15FN4O3
Molecular Weight390.37 g/mol
Exact Mass390.11
IUPAC Name4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCc1cc(Oc2ccccc2F)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1
InChIInChI=1S/C21H15FN4O3/c1-13-10-20(29-19-5-3-2-4-16(19)22)23-11-18(13)26-12-17(24-25-26)14-6-8-15(9-7-14)21(27)28/h2-12H,1H3,(H,27,28)
InChIKeySTLKVEKCOPKMPP-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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Frequently Asked Questions

What is the IUPAC name of 4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid (CID 162676089) is 4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid is Cc1cc(Oc2ccccc2F)ncc1-n1cc(-c2ccc(C(=O)O)cc2)nn1.
What is the InChIKey of 4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
The InChIKey is STLKVEKCOPKMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3/c1-13-10-20(29-19-5-3-2-4-16(19)22)23-11-18(13)26-12-17(24-25-26)14-6-8-15(9-7-14)21(27)28/h2-12H,1H3,(H,27,28).
What are the key properties of 4-[1-[6-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid?
4-[1-[6-(2-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-(2-fluorophenoxy)-4-methyl-3-pyridinyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 162676089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).