2-methyl-5-(triazol-1-yl)benzoic acid

C10H9N3O2 — CID 84671343

IUPAC2-methyl-5-(triazol-1-yl)benzoic acid
SMILESCc1ccc(-n2ccnn2)cc1C(=O)O
InChIInChI=1S/C10H9N3O2/c1-7-2-3-8(6-9(7)10(14)15)13-5-4-11-12-13/h2-6H,1H3,(H,14,15)
InChIKeyVLBMJELTYVJWCX-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.27
Rot. Bonds2

About 2-methyl-5-(triazol-1-yl)benzoic acid

2-methyl-5-(triazol-1-yl)benzoic acid (PubChem CID 84671343) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-methyl-5-(triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(triazol-1-yl)benzoic acid
PubChem CID84671343
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name2-methyl-5-(triazol-1-yl)benzoic acid
SMILESCc1ccc(-n2ccnn2)cc1C(=O)O
InChIInChI=1S/C10H9N3O2/c1-7-2-3-8(6-9(7)10(14)15)13-5-4-11-12-13/h2-6H,1H3,(H,14,15)
InChIKeyVLBMJELTYVJWCX-UHFFFAOYSA-N
XLogP1.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(triazol-1-yl)benzoic acid?
The IUPAC name of 2-methyl-5-(triazol-1-yl)benzoic acid (CID 84671343) is 2-methyl-5-(triazol-1-yl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(triazol-1-yl)benzoic acid?
The canonical SMILES for 2-methyl-5-(triazol-1-yl)benzoic acid is Cc1ccc(-n2ccnn2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(triazol-1-yl)benzoic acid?
The InChIKey is VLBMJELTYVJWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-7-2-3-8(6-9(7)10(14)15)13-5-4-11-12-13/h2-6H,1H3,(H,14,15).
What are the key properties of 2-methyl-5-(triazol-1-yl)benzoic acid?
2-methyl-5-(triazol-1-yl)benzoic acid has a molecular weight of 203.20 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(triazol-1-yl)benzoic acid is sourced from PubChem (CID 84671343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).