1-[5-(2-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 426478
• Molecular Formular: C15H20ClN3O
• Molecular Mass: 293.7918
• Monoisotopic Mass: 293.12948996
• SMILES: c1(nc(nn1CC(O)CC)C(C)C)c1c(Cl)cccc1
• Canonical SMILES: CCC(Cn1nc(nc1c1ccccc1Cl)C(C)C)O
• InChI: InChI=1S/C15H20ClN3O/c1-4-11(20)9-19-15(17-14(18-19)10(2)3)12-7-5-6-8-13(12)16/h5-8,10-11,20H,4,9H2,1-3H3
• InChIKey: OBIXPBVCEDBHDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-chlorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[5-(2-chlorophenyl)-3-isopropyl-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-[5-(2-chlorophenyl)-3-isopropyl-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.725133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.198046
• LogD (pH = 7.4): 4.1980767
• Log P: 4.198077
• Molar Refractivity: 103.1028 cm^3
• Polarizability: 31.75076 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.14
• LOG S: -4.02
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5