[(8R)-5,6-Dihydro-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazolo[...
C16H15FN6OS
1629229-37-3 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  25 28 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 4.6200 8.0021 0.0 0
M  V30 2 C 3.0800 5.3347 0.0 0
M  V30 3 O 2.3100 6.6685 0.0 0
M  V30 4 C 14.1588 3.4501 0.0 0
M  V30 5 F 0.0000 0.0000 0.0 0
M  V30 6 N 7.7000 5.3347 0.0 0
M  V30 7 C 9.2064 5.6549 0.0 0
M  V30 8 C 6.9300 6.6685 0.0 0
M  V30 9 C 6.9300 4.0011 0.0 0
M  V30 10 N 9.3674 7.1866 0.0 0
M  V30 11 C 5.3900 6.6685 0.0 0 CFG=1
M  V30 12 N 7.9604 7.8129 0.0 0
M  V30 13 C 5.3900 4.0011 0.0 0
M  V30 14 N 4.6200 5.3347 0.0 0
M  V30 15 C 10.3508 4.6245 0.0 0
M  V30 16 S 10.1899 3.0929 0.0 0
M  V30 17 N 11.8572 4.9446 0.0 0
M  V30 18 N 11.5967 2.4665 0.0 0
M  V30 19 C 12.6272 3.6110 0.0 0
M  V30 20 C 2.3100 4.0011 0.0 0
M  V30 21 C 0.7700 4.0011 0.0 0
M  V30 22 C 3.0800 2.6674 0.0 0
M  V30 23 C 0.0000 2.6674 0.0 0
M  V30 24 C 2.3100 1.3336 0.0 0
M  V30 25 C 0.7700 1.3336 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 11 1 CFG=3
M  V30 2 2 2 3
M  V30 3 1 2 14
M  V30 4 1 2 20
M  V30 5 1 4 19
M  V30 6 1 5 25
M  V30 7 1 6 7
M  V30 8 1 6 8
M  V30 9 1 6 9
M  V30 10 2 7 10
M  V30 11 1 7 15
M  V30 12 1 8 11
M  V30 13 2 8 12
M  V30 14 1 9 13
M  V30 15 1 10 12
M  V30 16 1 11 14
M  V30 17 1 13 14
M  V30 18 1 15 16
M  V30 19 2 15 17
M  V30 20 1 16 18
M  V30 21 1 17 19
M  V30 22 2 18 19
M  V30 23 2 20 21
M  V30 24 1 20 22
M  V30 25 1 21 23
M  V30 26 2 22 24
M  V30 27 2 23 25
M  V30 28 1 24 25
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1629229-37-3

> <cas.index.name>
Methanone, [(8R)-5,6-dihydro-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl](4-fluorophenyl)-

> <molecular.formula>
C16H15FN6OS

> <molecular.weight>
358.39

> <melting.point.experimental>
166.8-168.6 °C

> <boiling.point.predicted>
623.0±65.0 °C    Press: 760 Torr

> <density.predicted>
1.56±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
-0.28±0.40    Most Basic Temp: 25 °C

$$$$
