2-[(2R)-2-Butanyl]-4-{4-[4-(4-{[(2S,4R)-2-(2,4-Dichlorophenyl)-2-(1H-1,2,4-Triazol-1-Ylmethyl)-1,3-Dioxolan-4-Yl]Methoxy}Phenyl)-1-Piperazinyl]Phenyl}-2,4-Dihydro-3H-1,2,4-Triazol-3-One
Properties
Property | Value |
---|---|
Formula | C35H38Cl2N8O4 |
IUPAC Name | 2-butan-2-yl-4-[4-[4-[4-[[(2s,4r)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one |
Molecular Mass | 705.633 g·mol−1 |
Heat of Formation | -34.6 ± 16.7 kJ·mol−1 |
Dipole Moment | 4.20 ± 1.08 D |
Volume | 798.9 Å 3 |
Surface Area | 656.86 Å 2 |
HOMO Energy | -8.31 ± 0.55 eV |
LUMO Energy | 1.91 ± eV |
Point Group Symmetry | C1 |
InChIKey | VHVPQPYKVGDNFY-DKYCYSLVSA-N |
QR Code | Generate QR Code |
Links | PubChem ChemSpider |
DOI | |
Downloads | Get JSON data Get MOL2 data Get SVG Image |
Elements | H C N O Cl |