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-[(2R,3R)-3-Hydroxy-2-Butanyl]-2,4-Dihydro-3H-1,2,4-Triazol-3-One

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Properties Simple | Detailed

Formula C19H22Cl2N8O5
IUPAC Name (2r)-4-chloro-3-(chloromethyl)-2-[4-[(4z)-1-[(2s)-2-nitrosocyclopropyl]-1,4-diazacycloocta-4,6,7-trien-5-yl]-3-oxo-but-1-ynoxy]butanenitrile; formaldehyde; molecular nitrogen; hydrate
Molecular Mass 513.335 g·mol−1
Heat of Formation -218.3 ± 16.7 kJ·mol−1
Dipole Moment 5.14 ± 1.08 D
Volume 812.63 Å 3
Surface Area 665.23 Å 2
HOMO Energy -8.42 ± 0.55 eV
LUMO Energy -1.16 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[4-[4-[4-[[(2r,4s)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-1-piperazinyl]phenyl]-2-[(1r,2r)-2-hydroxy-1-methylpropyl]-1,2,4-triazol-3-one
  • 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]-2-[(1r,2r)-2-hydroxy-1-methyl-propyl]-1,2,4-triazol-3-one
InChIKey ISJVOEOJQLKSJU-HYQHGBLTSA-N
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Elements H C N O Cl