3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid

C11H11N3O2 — CID 62926892

IUPAC3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
SMILESCc1nnc(-c2cccc(C(=O)O)c2)n1C
InChIInChI=1S/C11H11N3O2/c1-7-12-13-10(14(7)2)8-4-3-5-9(6-8)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyICUSRDKFHCLYNN-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.49
Rot. Bonds2

About 3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid

3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 62926892) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
PubChem CID62926892
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
SMILESCc1nnc(-c2cccc(C(=O)O)c2)n1C
InChIInChI=1S/C11H11N3O2/c1-7-12-13-10(14(7)2)8-4-3-5-9(6-8)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyICUSRDKFHCLYNN-UHFFFAOYSA-N
XLogP1.49
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4,5-dimethyl-1,2,4-triazol-3-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-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(2,6-dimethyl-4-pyridinyl)benzoic acid
CID 22317581
3-(1-methylimidazol-4-yl)benzoic acid
CID 82608062
3-methylbenzoic acid
CID 7418
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)benzoic acid
CID 117158435
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
3-(6-bromo-3-methyl-2-pyridinyl)benzoic acid
CID 131988791
3-(3,6-dimethylpyrazin-2-yl)benzoic acid
CID 118227401
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
3-(4-carboxyphenyl)benzoic acid
CID 11550488
3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-yl)benzoic acid
CID 82166735

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid (CID 62926892) is 3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid is Cc1nnc(-c2cccc(C(=O)O)c2)n1C.
What is the InChIKey of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is ICUSRDKFHCLYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-12-13-10(14(7)2)8-4-3-5-9(6-8)11(15)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid has a molecular weight of 217.23 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 62926892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).