2-[(2R)-2-Butanyl]-4-{4-[4-(4-{[(2R,4S)-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

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Properties Simple | Detailed

Formula C35H38Cl2N8O4
IUPAC Name 2-butan-2-yl-4-[4-[4-[4-[[(2r,4s)-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 -59.0 ± 16.7 kJ·mol−1
Dipole Moment 6.62 ± 1.08 D
Volume 803.97 Å 3
Surface Area 643.76 Å 2
HOMO Energy -8.26 ± 0.55 eV
LUMO Energy 2.26 ± eV
Point Group Symmetry C1
InChIKey VHVPQPYKVGDNFY-DFMJLFEVSA-N
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Elements H C N O Cl