1-({2-[2,4-dichloro(1,2,3,4,5,6-14C6)phenyl]-4-propyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole

• ChemBase ID: 176936
• Molecular Formular: C15H17Cl2N3O2
• Molecular Mass: 354.17563193
• Monoisotopic Mass: 353.08923409
• SMILES: C1(COC(O1)([14c]1[14c]([14cH][14c]([14cH][14cH]1)Cl)Cl)Cn1ncnc1)CCC
• Canonical SMILES: CCCC1COC(O1)(Cn1cncn1)[14c]1[14cH][14cH][14c]([14cH][14c]1Cl)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/i4+2,5+2,6+2,11+2,13+2,14+2
• InChIKey: STJLVHWMYQXCPB-WTZARANWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2,4-dichloro(1,2,3,4,5,6-^1^4C₆)phenyl]-4-propyl-1,3-dioxolan-2-yl}methyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-({2-[2,4-dichloro(1,2,3,4,5,6-^1^4C₆)phenyl]-4-propyl-1,3-dioxolan-2-yl}methyl)-1,2,4-triazole
• Synonyms: 1-[[2-(2,4-Dichlorophenyl-14C6)-4-propyl-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole; Bamper-14C6; Bamper 25EC-14C6; Banner Maxx-14C6; Binghuanzuo-14C6; Desmel-14C6; Dhan-14C6; Proconazole-14C6; Radar-14C6; Tilt-14C6; Wocosen-14C6; Wocosin 50TK-14C6; Propiconazole-14C6

Database IDs

• PubChem SID: 164232846
• PubChem CID: 11725649

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 - P770103

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

REFERENCES

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