2-[[2-[(5-Cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-1-oxopropyl]amino]...
C22H23N5O2S2
920868-45-7 Copyright (C) 2024 ACS
 31 35  0  0  0  0  0  0  0  0999 V2000
    6.9273    5.0493    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5363    5.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6808    6.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    4.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    8.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7249    9.3735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0575    9.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    4.6199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709    5.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4627    5.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    6.9898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9867    6.9898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    3.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5505    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    3.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1453    6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3912    7.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6212    4.6937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6371    6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1611    4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1771    6.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4071    3.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6530    4.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <cas.rn>
920868-45-7

> <cas.index.name>
4H-Cyclopenta[b]thiophene-3-carboxamide, 2-[[2-[(5-cyclopropyl-4-phenyl-4H-1,2,4-triazol-3-yl)thio]-1-oxopropyl]amino]-5,6-dihydro-

> <molecular.formula>
C22H23N5O2S2

> <molecular.weight>
453.58

> <density.predicted>
1.573±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.446±0.20    Most Acidic Temp: 25 °C

$$$$
