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

• ChemBase ID: 668584
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: n1c(nn(c1CCO)CCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCn1nc(nc1CCO)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H16ClN3O/c1-2-8-17-12(7-9-18)15-13(16-17)10-3-5-11(14)6-4-10/h3-6,18H,2,7-9H2,1H3
• InChIKey: IBFVIIGJEJJVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)-1-propyl-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(4-chlorophenyl)-2-propyl-1,2,4-triazol-3-yl]ethanol
• Synonyms: 2-[3-(4-chlorophenyl)-1-propyl-1H-1,2,4-triazol-5-yl]ethanol

CALCULATED PROPERTIES

JChem

• Polarizability: 28.064013 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.6404
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0319545
• LogD (pH = 7.4): 3.0320108
• Log P: 3.0320115
• Molar Refractivity: 94.4663 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.73