3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid

C13H15N3O2 — CID 82369444

IUPAC3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
SMILESCc1ccc(-n2cc(CCC(=O)O)nn2)c(C)c1
InChIInChI=1S/C13H15N3O2/c1-9-3-5-12(10(2)7-9)16-8-11(14-15-16)4-6-13(17)18/h3,5,7-8H,4,6H2,1-2H3,(H,17,18)
InChIKeyOXLYYNRIJCFVMZ-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.90
Rot. Bonds4

About 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid

3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid (PubChem CID 82369444) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
PubChem CID82369444
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid
SMILESCc1ccc(-n2cc(CCC(=O)O)nn2)c(C)c1
InChIInChI=1S/C13H15N3O2/c1-9-3-5-12(10(2)7-9)16-8-11(14-15-16)4-6-13(17)18/h3,5,7-8H,4,6H2,1-2H3,(H,17,18)
InChIKeyOXLYYNRIJCFVMZ-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-[1-(2-hydroxy-4-methylphenyl)triazol-4-yl]propanoic acid
CID 82369417
3-[1-(2-hydroxy-5-methylphenyl)triazol-4-yl]propanoic acid
CID 82369441
5-[1-(2,5-dimethylphenyl)triazol-4-yl]pentanoic acid
CID 104538558
3-[1-(5-iodo-2-methylphenyl)triazol-4-yl]propanoic acid
CID 114257631
5-[1-(2-chloro-4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538550
1-[1-(2,4-dimethylphenyl)triazol-4-yl]-N-methylmethanamine
CID 66206874
3-[1-(2,5-dichlorophenyl)triazol-4-yl]propanoic acid
CID 82369431
3-[2-(2,4-dimethylphenyl)tetrazol-5-yl]propanoic acid
CID 82295196
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
CID 107460491
3-[1-(2-methyl-3-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460470

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid (CID 82369444) is 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid is Cc1ccc(-n2cc(CCC(=O)O)nn2)c(C)c1.
What is the InChIKey of 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid?
The InChIKey is OXLYYNRIJCFVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9-3-5-12(10(2)7-9)16-8-11(14-15-16)4-6-13(17)18/h3,5,7-8H,4,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid?
3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dimethylphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 82369444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).