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

C22H17N3O3 — CID 156834097

IUPAC3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
SMILESCOc1ccccc1-c1ccc(-c2cn(-c3cccc(C(=O)O)c3)nn2)cc1
InChIInChI=1S/C22H17N3O3/c1-28-21-8-3-2-7-19(21)15-9-11-16(12-10-15)20-14-25(24-23-20)18-6-4-5-17(13-18)22(26)27/h2-14H,1H3,(H,26,27)
InChIKeyNARZDIXJBXXSBB-UHFFFAOYSA-N
MW371.40 g/mol
LogP4.31
Rot. Bonds5

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

3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid (PubChem CID 156834097) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
PubChem CID156834097
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid
SMILESCOc1ccccc1-c1ccc(-c2cn(-c3cccc(C(=O)O)c3)nn2)cc1
InChIInChI=1S/C22H17N3O3/c1-28-21-8-3-2-7-19(21)15-9-11-16(12-10-15)20-14-25(24-23-20)18-6-4-5-17(13-18)22(26)27/h2-14H,1H3,(H,26,27)
InChIKeyNARZDIXJBXXSBB-UHFFFAOYSA-N
XLogP4.31
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 54.31
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-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid (CID 156834097) is 3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid is COc1ccccc1-c1ccc(-c2cn(-c3cccc(C(=O)O)c3)nn2)cc1.
What is the InChIKey of 3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
The InChIKey is NARZDIXJBXXSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-28-21-8-3-2-7-19(21)15-9-11-16(12-10-15)20-14-25(24-23-20)18-6-4-5-17(13-18)22(26)27/h2-14H,1H3,(H,26,27).
What are the key properties of 3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid?
3-[4-[4-(2-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid has a molecular weight of 371.40 g/mol, XLogP of 4.31, 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-methoxyphenyl)phenyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 156834097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).