5-(2-chlorophenyl)-1H-1,2,4-triazole

• ChemBase ID: 250515
• Molecular Formular: C8H6ClN3
• Molecular Mass: 179.60634
• Monoisotopic Mass: 179.02502489
• SMILES: c1(ncn[nH]1)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1c1ncn[nH]1
• InChI: InChI=1S/C8H6ClN3/c9-7-4-2-1-3-6(7)8-10-5-11-12-8/h1-5H,(H,10,11,12)
• InChIKey: HUJUBANPLITKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-chlorophenyl)-2H-1,2,4-triazole
• Synonyms: 5-(2-chlorophenyl)-1H-1,2,4-triazole

Database IDs

• CAS Number: 56015-92-0
• MDL Number: MFCD07352278
• PubChem SID: 164306425
• PubChem CID: 7131177

CALCULATED PROPERTIES

• Acid pKa: 8.131872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2186646
• LogD (pH = 7.4): 2.1478207
• Log P: 2.2197251
• Molar Refractivity: 58.8259 cm^3
• Polarizability: 18.402964 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.297

Product Information

• Purity: 95%