3-(chloromethyl)-5-ethyl-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 248270
• Molecular Formular: C5H9Cl2N3
• Molecular Mass: 182.05106
• Monoisotopic Mass: 181.01735266
• SMILES: n1c(n[nH]c1CC)CCl.Cl
• Canonical SMILES: CCc1[nH]nc(n1)CCl.Cl
• InChI: InChI=1S/C5H8ClN3.ClH/c1-2-4-7-5(3-6)9-8-4;/h2-3H2,1H3,(H,7,8,9);1H
• InChIKey: BVBQLKISRUCRQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304180
• PubChem CID: 71758430

CALCULATED PROPERTIES

• Acid pKa: 8.947038
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.583322
• LogD (pH = 7.4): 1.571914
• Log P: 1.583723
• Molar Refractivity: 37.3647 cm^3
• Polarizability: 13.587939 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.079

Product Information

• Purity: 95%