3-chloro-5-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 123677
• Molecular Formular: C6H10ClN3
• Molecular Mass: 159.6167
• Monoisotopic Mass: 159.05632502
• SMILES: n1c(n[nH]c1CC(C)C)Cl
• Canonical SMILES: CC(Cc1[nH]nc(n1)Cl)C
• InChI: InChI=1S/C6H10ClN3/c1-4(2)3-5-8-6(7)10-9-5/h4H,3H2,1-2H3,(H,8,9,10)
• InChIKey: DIIASRYBLPCJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218030
• PubChem CID: 45494233

CALCULATED PROPERTIES

• Acid pKa: 8.899286
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0544767
• LogD (pH = 7.4): 2.0414422
• Log P: 2.0546489
• Molar Refractivity: 42.6353 cm^3
• Polarizability: 15.59255 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true