(3-benzyl-1H-1,2,4-triazol-5-yl)(3-chlorophenyl)methanol

• ChemBase ID: 541347
• Molecular Formular: C16H14ClN3O
• Molecular Mass: 299.75486
• Monoisotopic Mass: 299.08253976
• SMILES: c1(nc(n[nH]1)Cc1ccccc1)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(c1[nH]nc(n1)Cc1ccccc1)O
• InChI: InChI=1S/C16H14ClN3O/c17-13-8-4-7-12(10-13)15(21)16-18-14(19-20-16)9-11-5-2-1-3-6-11/h1-8,10,15,21H,9H2,(H,18,19,20)
• InChIKey: JYIYEUYYVCPTQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-benzyl-1H-1,2,4-triazol-5-yl)(3-chlorophenyl)methanol
• IUPAC Traditional name: (5-benzyl-2H-1,2,4-triazol-3-yl)(3-chlorophenyl)methanol
• Synonyms: (3-benzyl-1H-1,2,4-triazol-5-yl)(3-chlorophenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.53866
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8255825
• LogD (pH = 7.4): 3.796403
• Log P: 3.8259816
• Molar Refractivity: 83.5714 cm^3
• Polarizability: 31.51716 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.59
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4