4-[2-(4-chlorophenyl)propyl]-4H-1,2,4-triazole

• ChemBase ID: 377669
• Molecular Formular: C11H12ClN3
• Molecular Mass: 221.68608
• Monoisotopic Mass: 221.07197508
• SMILES: n1(cnnc1)CC(c1ccc(cc1)Cl)C
• Canonical SMILES: CC(c1ccc(cc1)Cl)Cn1cnnc1
• InChI: InChI=1S/C11H12ClN3/c1-9(6-15-7-13-14-8-15)10-2-4-11(12)5-3-10/h2-5,7-9H,6H2,1H3
• InChIKey: HIEBWNHAZQAVNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-chlorophenyl)propyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[2-(4-chlorophenyl)propyl]-1,2,4-triazole
• Synonyms: 4-[2-(4-chlorophenyl)propyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.099877
• LogD (pH = 7.4): 2.1001487
• Log P: 2.100152
• Molar Refractivity: 62.7697 cm^3
• Polarizability: 23.087418 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.98
• LOG S: -2.51
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3