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

C11H11N3O2 — CID 62696650

IUPAC2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)n(C)n1
InChIInChI=1S/C11H11N3O2/c1-7-12-10(14(2)13-7)8-5-3-4-6-9(8)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyWKINPIOLSLJKIK-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.49
Rot. Bonds2

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

2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid (PubChem CID 62696650) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
PubChem CID62696650
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid
SMILESCc1nc(-c2ccccc2C(=O)O)n(C)n1
InChIInChI=1S/C11H11N3O2/c1-7-12-10(14(2)13-7)8-5-3-4-6-9(8)11(15)16/h3-6H,1-2H3,(H,15,16)
InChIKeyWKINPIOLSLJKIK-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
The IUPAC name of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid (CID 62696650) is 2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid.
What is the SMILES notation for 2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
The canonical SMILES for 2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid is Cc1nc(-c2ccccc2C(=O)O)n(C)n1.
What is the InChIKey of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
The InChIKey is WKINPIOLSLJKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-12-10(14(2)13-7)8-5-3-4-6-9(8)11(15)16/h3-6H,1-2H3,(H,15,16).
What are the key properties of 2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid?
2-(2,5-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 2-(2,5-dimethyl-1,2,4-triazol-3-yl)benzoic acid is sourced from PubChem (CID 62696650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).