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

• ChemBase ID: 515971
• Molecular Formular: C12H12ClN3
• Molecular Mass: 233.69678
• Monoisotopic Mass: 233.07197508
• SMILES: n1c([nH]nc1C1CC1)c1c(ccc(c1)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)c1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C12H12ClN3/c1-7-2-5-9(13)6-10(7)12-14-11(15-16-12)8-3-4-8/h2,5-6,8H,3-4H2,1H3,(H,14,15,16)
• InChIKey: LXASTJKIMFRGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.256438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9792938
• LogD (pH = 7.4): 3.925209
• Log P: 3.9801042
• Molar Refractivity: 75.8907 cm^3
• Polarizability: 24.859875 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.94
• LOG S: -3.42
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2