3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid

C20H21N3O3 — CID 164623804

IUPAC3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid
SMILESCc1ccc(C(C)C)c(OCc2cn(-c3cccc(C(=O)O)c3)nn2)c1
InChIInChI=1S/C20H21N3O3/c1-13(2)18-8-7-14(3)9-19(18)26-12-16-11-23(22-21-16)17-6-4-5-15(10-17)20(24)25/h4-11,13H,12H2,1-3H3,(H,24,25)
InChIKeyACLJRXSFAUWMGJ-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.98
Rot. Bonds6

About 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid

3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid (PubChem CID 164623804) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid
PubChem CID164623804
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid
SMILESCc1ccc(C(C)C)c(OCc2cn(-c3cccc(C(=O)O)c3)nn2)c1
InChIInChI=1S/C20H21N3O3/c1-13(2)18-8-7-14(3)9-19(18)26-12-16-11-23(22-21-16)17-6-4-5-15(10-17)20(24)25/h4-11,13H,12H2,1-3H3,(H,24,25)
InChIKeyACLJRXSFAUWMGJ-UHFFFAOYSA-N
XLogP3.98
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid (CID 164623804) is 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid is Cc1ccc(C(C)C)c(OCc2cn(-c3cccc(C(=O)O)c3)nn2)c1.
What is the InChIKey of 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid?
The InChIKey is ACLJRXSFAUWMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13(2)18-8-7-14(3)9-19(18)26-12-16-11-23(22-21-16)17-6-4-5-15(10-17)20(24)25/h4-11,13H,12H2,1-3H3,(H,24,25).
What are the key properties of 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid?
3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid has a molecular weight of 351.41 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methyl-2-propan-2-ylphenoxy)methyl]triazol-1-yl]benzoic acid is sourced from PubChem (CID 164623804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).