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

• ChemBase ID: 309663
• Molecular Formular: C5H8ClN3
• Molecular Mass: 145.59012
• Monoisotopic Mass: 145.04067495
• SMILES: n1c([nH]nc1CC)CCl
• Canonical SMILES: CCc1n[nH]c(n1)CCl
• InChI: InChI=1S/C5H8ClN3/c1-2-4-7-5(3-6)9-8-4/h2-3H2,1H3,(H,7,8,9)
• InChIKey: JINFTCDNSRINLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5829735
• LogD (pH = 7.4): 1.531566
• Log P: 1.583723
• Molar Refractivity: 37.3647 cm^3
• Polarizability: 13.587631 Å^3
• Polar Surface Area: 41.57 Å^2