3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid

C17H15N3O2 — CID 82221979

IUPAC3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cnnn2-c2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C17H15N3O2/c1-11-6-7-13(8-12(11)2)16-10-18-19-20(16)15-5-3-4-14(9-15)17(21)22/h3-10H,1-2H3,(H,21,22)
InChIKeyVONOHZGCHMIIRK-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.25
Rot. Bonds3

About 3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid

3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid (PubChem CID 82221979) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid
PubChem CID82221979
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid
SMILESCc1ccc(-c2cnnn2-c2cccc(C(=O)O)c2)cc1C
InChIInChI=1S/C17H15N3O2/c1-11-6-7-13(8-12(11)2)16-10-18-19-20(16)15-5-3-4-14(9-15)17(21)22/h3-10H,1-2H3,(H,21,22)
InChIKeyVONOHZGCHMIIRK-UHFFFAOYSA-N
XLogP3.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-(3,4-dimethylphenyl)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

Related Compounds

3-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]benzoic acid
CID 82222575
2-methyl-4-(3-phenyltriazol-4-yl)aniline
CID 114689600
1-[2-chloro-4-(3-phenyltriazol-4-yl)phenyl]ethanone
CID 114689684
3-chloro-4-(3-phenyltriazol-4-yl)benzoic acid
CID 114689478
4-chloro-3-(3-phenyltriazol-4-yl)benzoic acid
CID 107989896
3-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 63942671
3-[4-(3-fluoro-4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 118404836
3-(5-phenylpyrazol-1-yl)benzoic acid
CID 16773226
3-[4-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 11558186
3-[5-(4-fluorophenyl)pyrazol-1-yl]benzoic acid
CID 16776531
3-(5-methylimidazol-1-yl)benzoic acid
CID 82512347
3-(benzotriazol-1-yl)benzoic acid
CID 63942082

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid (CID 82221979) is 3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid is Cc1ccc(-c2cnnn2-c2cccc(C(=O)O)c2)cc1C.
What is the InChIKey of 3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid?
The InChIKey is VONOHZGCHMIIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-6-7-13(8-12(11)2)16-10-18-19-20(16)15-5-3-4-14(9-15)17(21)22/h3-10H,1-2H3,(H,21,22).
What are the key properties of 3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid?
3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid has a molecular weight of 293.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-dimethylphenyl)triazol-1-yl]benzoic acid is sourced from PubChem (CID 82221979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).