2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenol

• ChemBase ID: 843191
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(c(cc1)C)O
• Canonical SMILES: Cc1ccc(cc1O)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H17N3O/c1-12-7-9-14(11-15(12)21)17-18-16(19-20-17)10-8-13-5-3-2-4-6-13/h2-7,9,11,21H,8,10H2,1H3,(H,18,19,20)
• InChIKey: NTUCCOVSPGYMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenol
• IUPAC Traditional name: 2-methyl-5-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]phenol
• Synonyms: 2-methyl-5-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.695468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.647265
• LogD (pH = 7.4): 4.6266923
• Log P: 4.647625
• Molar Refractivity: 94.9905 cm^3
• Polarizability: 32.024277 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: 4.03
• LOG S: -4.09
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4