(1Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol

• ChemBase ID: 179385
• Molecular Formular: C15H18ClN3O
• Molecular Mass: 291.77592
• Monoisotopic Mass: 291.11383989
• SMILES: c1ncn(n1)/C(=C\c1ccc(cc1)Cl)/C(C(C)(C)C)O
• Canonical SMILES: OC(C(C)(C)C)/C(=C/c1ccc(cc1)Cl)/n1ncnc1
• InChI: InChI=1S/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8-
• InChIKey: YNWVFADWVLCOPU-JYRVWZFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol
• IUPAC Traditional name: (1Z)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-ol
• Synonyms: (βE)-β-[(4-Chlorophenyl)methylene]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; (E)-(±)-β-[(4-Chlorophenyl)methylene]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; (E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ol; M 13144; Majic; Majic S 3307D; Pentefenzol; Prunit; S 07; S 327D; S 3307; S 3307D; Sumagic; Sumiseven; Uniconazole; XE 1019; XE 1019D; Uniconazole

Database IDs

• CAS Number: 83657-22-1
• PubChem SID: 164235295
• PubChem CID: 6440583

CALCULATED PROPERTIES

• Acid pKa: 13.676646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.133843
• LogD (pH = 7.4): 3.1339433
• Log P: 3.1339447
• Molar Refractivity: 93.5763 cm^3
• Polarizability: 31.125261 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - U789300

Uniconazole is a plant growth regulator, absorbed by the stems and roots. Uniconazole is used to reduce lodging in rice; to reduce vegetative growth and increase flowering of ornamentals; and to reduce vegetative growth and the need for pruning in trees.

REFERENCES

• Khush, G., et al.: Plant Mol Biol., 35, 25 (19970)
• Qiu, J., et al.: Plant Growth Regul., 47, 75 (19970)
• Zhang, A., et al.: J. Agric. Food Chem., 59, 4300 (19970)