3-(1H-1,2,4-triazol-1-yl)benzoic acid hydrochloride

• ChemBase ID: 275419
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n1(ncnc1)c1cc(C(=O)O)ccc1.Cl
• Canonical SMILES: OC(=O)c1cccc(c1)n1cncn1.Cl
• InChI: InChI=1S/C9H7N3O2.ClH/c13-9(14)7-2-1-3-8(4-7)12-6-10-5-11-12;/h1-6H,(H,13,14);1H
• InChIKey: UUPRLQSAVKSCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-yl)benzoic acid hydrochloride
• IUPAC Traditional name: 3-(1,2,4-triazol-1-yl)benzoic acid hydrochloride
• Synonyms: 3-(1H-1,2,4-triazol-1-yl)benzoic acid hydrochloride

Database IDs

• MDL Number: MFCD18917351
• PubChem SID: 164331329
• PubChem CID: 54593673

CALCULATED PROPERTIES

• Acid pKa: 3.9361656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54450434
• LogD (pH = 7.4): -2.166455
• Log P: 1.0301276
• Molar Refractivity: 50.85 cm^3
• Polarizability: 18.867819 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.023

Product Information

• Purity: 95%