[3-(5-chloro-2-ethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanol

• ChemBase ID: 860626
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: c1(nc([nH]n1)CO)c1c(ccc(c1)Cl)OCC
• Canonical SMILES: CCOc1ccc(cc1c1n[nH]c(n1)CO)Cl
• InChI: InChI=1S/C11H12ClN3O2/c1-2-17-9-4-3-7(12)5-8(9)11-13-10(6-16)14-15-11/h3-5,16H,2,6H2,1H3,(H,13,14,15)
• InChIKey: RCVUQLZCZQSHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(5-chloro-2-ethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanol
• IUPAC Traditional name: [5-(5-chloro-2-ethoxyphenyl)-2H-1,2,4-triazol-3-yl]methanol
• Synonyms: [3-(5-chloro-2-ethoxyphenyl)-1H-1,2,4-triazol-5-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.475646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1159015
• LogD (pH = 7.4): 2.0823407
• Log P: 2.1163511
• Molar Refractivity: 76.4901 cm^3
• Polarizability: 25.246456 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -2.82
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4