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

C21H16N4O3 — CID 162647952

IUPAC4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCOc1ccccc1-c1cncc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)c1
InChIInChI=1S/C21H16N4O3/c1-28-20-5-3-2-4-18(20)16-10-17(12-22-11-16)25-13-19(23-24-25)14-6-8-15(9-7-14)21(26)27/h2-13H,1H3,(H,26,27)
InChIKeyKXPJBOLHNKWVPH-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.70
Rot. Bonds5

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

4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid (PubChem CID 162647952) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
PubChem CID162647952
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid
SMILESCOc1ccccc1-c1cncc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)c1
InChIInChI=1S/C21H16N4O3/c1-28-20-5-3-2-4-18(20)16-10-17(12-22-11-16)25-13-19(23-24-25)14-6-8-15(9-7-14)21(26)27/h2-13H,1H3,(H,26,27)
InChIKeyKXPJBOLHNKWVPH-UHFFFAOYSA-N
XLogP3.70
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid (CID 162647952) is 4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid is COc1ccccc1-c1cncc(-n2cc(-c3ccc(C(=O)O)cc3)nn2)c1.
What is the InChIKey of 4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid?
The InChIKey is KXPJBOLHNKWVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c1-28-20-5-3-2-4-18(20)16-10-17(12-22-11-16)25-13-19(23-24-25)14-6-8-15(9-7-14)21(26)27/h2-13H,1H3,(H,26,27).
What are the key properties of 4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid?
4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(2-methoxyphenyl)-3-pyridinyl]triazol-4-yl]benzoic acid is sourced from PubChem (CID 162647952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).