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

C11H11N3O3 — CID 107410306

IUPAC3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESCc1cc(C)c(-n2cn[nH]c2=O)c(C(=O)O)c1
InChIInChI=1S/C11H11N3O3/c1-6-3-7(2)9(8(4-6)10(15)16)14-5-12-13-11(14)17/h3-5H,1-2H3,(H,13,17)(H,15,16)
InChIKeyMFMKDQKTNIQJBE-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.88
Rot. Bonds2

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

3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid (PubChem CID 107410306) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
PubChem CID107410306
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
SMILESCc1cc(C)c(-n2cn[nH]c2=O)c(C(=O)O)c1
InChIInChI=1S/C11H11N3O3/c1-6-3-7(2)9(8(4-6)10(15)16)14-5-12-13-11(14)17/h3-5H,1-2H3,(H,13,17)(H,15,16)
InChIKeyMFMKDQKTNIQJBE-UHFFFAOYSA-N
XLogP0.88
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-oxo-1H-1,2,4-triazol-4-yl)naphthalene-2-carboxylic acid
CID 107410226
5-bromo-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid
CID 107410293
5-(5-oxo-1H-1,2,4-triazol-4-yl)benzene-1,3-dicarboxylic acid
CID 107410267
2-(5-oxo-1H-1,2,4-triazol-4-yl)thiophene-3-carboxylic acid
CID 107410233
4-(3-hydroxy-4-methylphenyl)-1H-1,2,4-triazol-5-one
CID 107410736
3-(5-oxo-1H-1,2,4-triazol-4-yl)-1H-pyrazole-5-carboxylic acid
CID 107410338
1-(2-carboxy-4,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691050
4-(4-methylthiophen-2-yl)-1H-1,2,4-triazol-5-one
CID 67800712
5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82361302
4-methyl-2-oxo-1-(2,4,6-trimethylphenyl)pyridine-3-carboxylic acid
CID 82123884
4-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 107410568
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dimethylbenzoic acid
CID 169327191

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid?
The IUPAC name of 3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid (CID 107410306) is 3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid is Cc1cc(C)c(-n2cn[nH]c2=O)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid?
The InChIKey is MFMKDQKTNIQJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-6-3-7(2)9(8(4-6)10(15)16)14-5-12-13-11(14)17/h3-5H,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid?
3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)benzoic acid is sourced from PubChem (CID 107410306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).