4-[[4-(Phenylmethyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]pyrido[3′,2′:...
C23H15N7S2
1841460-82-9 Copyright (C) 2025 ACS
 32 37  0  0  0  0  0  0  0  0999 V2000
    7.4000    4.7888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5865    3.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    4.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    5.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931    5.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    2.9784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795    6.6679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    6.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    7.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106    5.2182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6459    7.2340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0157    6.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1106    7.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5557    6.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3257    7.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8657    5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8657    7.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6357    6.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5561    2.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496    2.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0319    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4951    0.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  2  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  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <cas.rn>
1841460-82-9

> <cas.index.name>
Pyrido[3′,2′:4,5]thieno[3,2-d]pyrimidine, 4-[[4-(phenylmethyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]-

> <molecular.formula>
C23H15N7S2

> <molecular.weight>
453.55

> <boiling.point.predicted>
765.804±70.00 °C    Press: 760.00 Torr

> <density.predicted>
1.514±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.921±0.10    Most Basic Temp: 25 °C

$$$$
