1-(3-Iodophenyl)-4-(3-nitrophenyl)-1H-1,2,3-triazole
C14H9IN4O2
1809031-84-2 Copyright (C) 2024 ACS
 21 23  0  0  0  0  0  0  0  0999 V2000
   12.6456    3.0800    0.0000 N   0  0  0  0  0  5  0  0  0  0  0  0
   12.6456    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9793    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7679    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.3109    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9039    2.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1499    4.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    3.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435    4.9317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6445    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3120    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420    3.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    2.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    4.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1840    1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2787    3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <cas.rn>
1809031-84-2

> <cas.index.name>
1H-1,2,3-Triazole, 1-(3-iodophenyl)-4-(3-nitrophenyl)-

> <molecular.formula>
C14H9IN4O2

> <molecular.weight>
392.15

> <melting.point.experimental>
211-216 °C (decomp)

> <boiling.point.predicted>
553.344±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.818±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
-1.680±0.70    Most Basic Temp: 25 °C

$$$$
