1-(4-chlorophenyl)-4,4-bis(2H3)methyl-3-(1H-1,2,4-triazol-1-ylmethyl)(5,5,5-2H3)pentan-3-ol

• ChemBase ID: 178108
• Molecular Formular: C16H22ClN3O
• Molecular Mass: 307.81838
• Monoisotopic Mass: 307.14514002
• SMILES: c1c(ccc(c1)Cl)CCC(Cn1cncn1)(O)C(C)(C)C
• 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-bis(^2H₃)methyl-3-(1H-1,2,4-triazol-1-ylmethyl)(5,5,5-^2H₃)pentan-3-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)-4,4-bis(^2H₃)methyl-3-(1,2,4-triazol-1-ylmethyl)(5,5,5-^2H₃)pentan-3-ol
• Synonyms: α-[2-(4-Chlorophenyl)ethyl]-α-(1,1-dimethylethyl-d9)-1H-1,2,4-triazole-1-ethanol; (+/-)-Tebuconazole-d9; Atlas-d9; BAY-HWG 1608-d9; Corail-d9; Elite-d9; Ethyltrianol-d9; Etiltrianol-d9; Fenetrazole-d9; Folicur-d9; Folicur 200EC-d9; HWG 1608-d9; Horizon-d9; Microban TZ-d9; Orius-d9; Raxil-d9; Tebuconazole-d9

Database IDs

• PubChem SID: 164234018
• PubChem CID: 71752338

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

DETAILS

Toronto Research Chemicals - T013002

Labelled Tebuconazole. Ergosterol biosynthesis inhibitor. Fungicide.

REFERENCES

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