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

• ChemBase ID: 90365
• Molecular Formular: C16H22ClN3O
• Molecular Mass: 307.81838
• Monoisotopic Mass: 307.14514002
• SMILES: OC(CCc1ccc(cc1)Cl)(C(C)(C)C)Cn1ncnc1
• Canonical SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
• InChI: InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
• InChIKey: PXMNMQRDXWABCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol
• IUPAC Traditional name: tebuconazole
• Synonyms: 1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol; (±)-1-(4-Chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol; Tebuconazole; Raxil; α-[2-(4-Chlorophenyl)ethyl]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol; (+/-)-Tebuconazole; Atlas; BAY-HWG 1608; Corail; Elite; Ethyltrianol; Etiltrianol; Fenetrazole; Folicur; Folicur 200EC; HWG 1608; Horizon; Microban TZ; Orius

Database IDs

• CAS Number: 107534-96-3
• PubChem SID: 162077180
• PubChem CID: 86102
• CHEMBL: 487186
• Wikipedia Title: Tebuconazole

CALCULATED PROPERTIES

• Acid pKa: 13.862379
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6918397
• LogD (pH = 7.4): 3.6920686
• Log P: 3.6920717
• Molar Refractivity: 96.9033 cm^3
• Polarizability: 32.906563 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.032 g/L at 20 °C in water
• Melting Point: 102.4°C
• Density: 1.249 g/cm^3 at 20 °C; 1.25

Safety Information

• Storage Warning: Harmful

DETAILS

Toronto Research Chemicals - T013000

Ergosterol biosynthesis inhibitor. Fungicide.

REFERENCES

• Gent, D., et al.: Plant Dis., 87, 591 (2003)
• Wang, C., et al.: Pestic. Biochem. Physiol., 87, 1 (2003)