2-[5-(3-chloro-4-methylphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 866247
• Molecular Formular: C12H14ClN3O
• Molecular Mass: 251.71206
• Monoisotopic Mass: 251.08253976
• SMILES: c1(nc(nn1CCO)C)c1cc(c(cc1)C)Cl
• Canonical SMILES: OCCn1nc(nc1c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C12H14ClN3O/c1-8-3-4-10(7-11(8)13)12-14-9(2)15-16(12)5-6-17/h3-4,7,17H,5-6H2,1-2H3
• InChIKey: LCYGFUSDVJJUJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-chloro-4-methylphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(3-chloro-4-methylphenyl)-3-methyl-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-(3-chloro-4-methylphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.608472
• LogD (pH = 7.4): 2.608548
• Log P: 2.6085489
• Molar Refractivity: 89.9998 cm^3
• Polarizability: 26.140894 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.14
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3