2-{1-[(3-chlorophenyl)methyl]-1H-1,2,4-triazol-5-yl}ethan-1-ol

• ChemBase ID: 663024
• Molecular Formular: C11H12ClN3O
• Molecular Mass: 237.68548
• Monoisotopic Mass: 237.0668897
• SMILES: n1(c(ncn1)CCO)Cc1cc(Cl)ccc1
• Canonical SMILES: OCCc1ncnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C11H12ClN3O/c12-10-3-1-2-9(6-10)7-15-11(4-5-16)13-8-14-15/h1-3,6,8,16H,4-5,7H2
• InChIKey: PQDQEQRPLYUTRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.641839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5854849
• LogD (pH = 7.4): 1.5859278
• Log P: 1.5859334
• Molar Refractivity: 74.3952 cm^3
• Polarizability: 23.725676 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.13
• LOG S: -1.9
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4