Talarozole
C21H23N5S
201410-53-9 Copyright (C) 2025 ACS
 27 30  0  0  0  0  0  0  0  0999 V2000
    4.0010    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    6.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    1.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470    1.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2310    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8306    4.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0765    6.8464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3369    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069    3.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6470    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6470    3.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4170    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 14  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
  4  6  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <cas.rn>
201410-53-9

> <cas.index.name>
2-Benzothiazolamine, N-[4-[2-ethyl-1-(1H-1,2,4-triazol-1-yl)butyl]phenyl]-

> <molecular.formula>
C21H23N5S

> <molecular.weight>
377.51

> <boiling.point.predicted>
561.016±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.263±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
2.705±0.10    Most Basic Temp: 25 °C

$$$$
