(2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol

• ChemBase ID: 128792
• Molecular Formular: C15H20ClN3O
• Molecular Mass: 293.7918
• Monoisotopic Mass: 293.12948996
• SMILES: CC(C)(C)[C@@H]([C@H](Cc1ccc(cc1)Cl)n1cncn1)O
• Canonical SMILES: O[C@@H](C(C)(C)C)[C@@H](n1ncnc1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m0/s1
• InChIKey: RMOGWMIKYWRTKW-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol
• IUPAC Traditional name: paclobutrazol
• Synonyms: Paclobutrazol

Database IDs

• CAS Number: 76738-62-0
• PubChem SID: 162223096
• PubChem CID: 73671
• Wikipedia Title: Paclobutrazol

CALCULATED PROPERTIES

• Acid pKa: 14.014939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3832853
• LogD (pH = 7.4): 3.3834987
• Log P: 3.3835013
• Molar Refractivity: 92.0829 cm^3
• Polarizability: 31.067324 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true