(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol

• ChemBase ID: 798680
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: C1(C(CC/C/1=C\c1ccc(cc1)Cl)(C)C)(O)Cn1ncnc1
• Canonical SMILES: OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C
• InChI: InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+
• InChIKey: PPDBOQMNKNNODG-NTEUORMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-[(1H-1,2,4-triazol-1-yl)methyl]cyclopentan-1-ol
• IUPAC Traditional name: triticonazole
• Synonyms: (e)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1h-1,2,4-triazol-1-ylmethyl)cyclopentanol

Database IDs

• CAS Number: 131983-72-7

CALCULATED PROPERTIES

• Acid pKa: 13.3274975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3481622
• LogD (pH = 7.4): 3.3483894
• Log P: 3.348393
• Molar Refractivity: 100.3457 cm^3
• Polarizability: 33.92677 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%