2-(1H-1,2,4-triazol-1-yl)benzoic acid hydrochloride

• ChemBase ID: 50815
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: c1(c(n2ncnc2)cccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccccc1n1cncn1.Cl
• InChI: InChI=1S/C9H7N3O2.ClH/c13-9(14)7-3-1-2-4-8(7)12-6-10-5-11-12;/h1-6H,(H,13,14);1H
• InChIKey: OXMRSPRJPIELNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)benzoic acid hydrochloride
• Synonyms: 2-(1H-1,2,4-Triazol-1-yl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD14581678
• PubChem SID: 162055578
• PubChem CID: 50853299

CALCULATED PROPERTIES

• Acid pKa: 3.3752751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0968746
• LogD (pH = 7.4): -2.3828332
• Log P: 0.84185076
• Molar Refractivity: 50.85 cm^3
• Polarizability: 18.873713 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%