2-Bromo-4-{[(4-Cyanophenyl)(4H-1,2,4-Triazol-4-Yl)Amino]Methyl}Phenyl Sulfamate

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Properties Simple | Detailed

Formula C16H13BrN6O3S
IUPAC Name [2-bromo-4-[[4-cyano-n-(1,2,4-triazol-4-yl)anilino]methyl]phenyl] sulfamate
Molecular Mass 449.282 g·mol−1
Heat of Formation 181.6 ± 16.7 kJ·mol−1
Dipole Moment 8.21 ± 1.08 D
Volume 436.46 Å 3
Surface Area 334.68 Å 2
HOMO Energy -9.73 ± 0.55 eV
LUMO Energy -1.53 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(3-bromo-4-o-sulfamoylbenzyl)(4-cyanophenyl)amino]-4h-[1,2,4]-triazole
  • 4tr
  • [2-bromo-4-[[(4-cyanophenyl)-(1,2,4-triazol-4-yl)amino]methyl]phenyl] sulfamate
InChIKey GHDKYBCUDPSXGJ-UHFFFAOYSA-N
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Elements C H O N S Br