1-phenyl-3-(4H-1,2,4-triazol-4-yl)propan-2-ol

• ChemBase ID: 763629
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1(cnnc1)CC(Cc1ccccc1)O
• Canonical SMILES: OC(Cn1cnnc1)Cc1ccccc1
• InChI: InChI=1S/C11H13N3O/c15-11(7-14-8-12-13-9-14)6-10-4-2-1-3-5-10/h1-5,8-9,11,15H,6-7H2
• InChIKey: LXMLLDSOLONUEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(4H-1,2,4-triazol-4-yl)propan-2-ol
• IUPAC Traditional name: 1-phenyl-3-(1,2,4-triazol-4-yl)propan-2-ol
• Synonyms: 1-phenyl-3-(4H-1,2,4-triazol-4-yl)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50053304
• LogD (pH = 7.4): 0.5007962
• Log P: 0.5007996
• Molar Refractivity: 59.4558 cm^3
• Polarizability: 21.842932 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: -0.18
• LOG S: -0.53
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4