1-{[2-(2,4-dichlorophenyl)-4-(2H7)propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole

• ChemBase ID: 176935
• Molecular Formular: C15H17Cl2N3O2
• Molecular Mass: 342.22038
• Monoisotopic Mass: 341.06978216
• SMILES: C1(COC(O1)(c1c(cc(cc1)Cl)Cl)Cn1ncnc1)CCC
• Canonical SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
• InChIKey: STJLVHWMYQXCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2,4-dichlorophenyl)-4-(^2H₇)propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{[2-(2,4-dichlorophenyl)-4-(^2H₇)propyl-1,3-dioxolan-2-yl]methyl}-1,2,4-triazole
• Synonyms: 1-[[2-(2,4-Dichlorophenyl)-4-(propyl-d7)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole; Bamper-d7; Bamper 25EC-d7; Binghuanzuo-d7; Desmel-d7; Dhan-d7; Proconazole-d7; Radar-d7; Tilt-d7; Wocosen-d7; Wocosin 50TK-d7; Propiconazole-d7

Database IDs

• PubChem SID: 164232845
• PubChem CID: 71751781

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.325304
• LogD (pH = 7.4): 4.325521
• Log P: 4.325524
• Molar Refractivity: 96.8647 cm^3
• Polarizability: 33.13595 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P770102

Labelled Propiconazole (P770100). Systemic foliar fungicide. Agricultural fungicide.

REFERENCES

• Jaleel, C., et al.: Pestic Biochem. Physiol., 91, 170 (1993)
• Child, R., et al.: Plant Growth Regul., 13, 203 (1993)
• Jaleel, C., et al.: Plant Sci., 171, 271 (1993)