1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one(6969-71-7) IR1
Product Name1,2,4-Triazolo[4,3-a]pyridin-3(2H)-one
CAS6969-71-7
Molecular FormulaC6H5N3O
Molecular Weight135.12
InChIInChI=1S/C6H5N3O/c10-6-8-7-5-3-1-2-4-9(5)6/h1-4H,(H,8,10)
InChIKey LJRXNXBFJXXRNQ-UHFFFAOYSA-N
SmilesC12=NNC(=O)N1C=CC=C2
-
MassMS-IW-9105 1,2,4-triazolo(4,3-a)pyridin-3(2H)-one C6H5N3O (Mass of molecular ion: 135)
Source Temperature: 160 °C Sample Temperature: 140 °C Direct, 75 eV
26.0 2.2 27.0 4.3 28.0 6.2 29.0 1.7 37.0 3.2 38.0 7.9 38.5 1.0 39.0 6.9 39.5 2.5 40.0 2.8 41.0 1.3 43.0 2.0 49.0 1.1 50.0 5.2 51.0 19.0 52.0 19.3 53.0 3.7 63.0 1.3 64.0 3.9 65.0 7.3 66.0 2.3 67.5 3.4 76.0 1.2 78.0 25.1 79.0 33.4 80.0 2.1 91.0 1.3 92.0 1.3 94.0 1.1 135.0 100.0 136.0 7.9
400 MHz in DMSO-d6
-
1H NMR 399.65 MHz C6 H5 N3 O 0.040 g : 0.5 ml DMSO-d6 1,2,4-triazolo(4,3-a)pyridin-3(2H)-one 
Assign. Shift(ppm)
A 12.5 B 7.851 C 7.23 D 7.21 E 6.602 ASSIGNED BY C-H COSY
Hz ppm Int.5005.21 12.524 158 3142.77 7.864 292 3141.67 7.862 573 3140.57 7.859 427 3135.81 7.847 314 3134.53 7.844 577 3133.43 7.841 438 2899.34 7.255 68 2897.69 7.251 157 2896.59 7.248 149 2889.82 7.231 523 2888.17 7.227 927 2887.62 7.226 1000 2887.07 7.224 991 2886.34 7.223 914 2881.94 7.212 463 2880.66 7.208 518 2878.10 7.202 112 2877.36 7.200 96 2876.81 7.199 107 2872.42 7.188 131 2871.13 7.185 145 2646.02 6.621 251 2644.37 6.617 289 2640.53 6.608 275 2638.88 6.603 488 2637.41 6.600 356 2633.38 6.590 249 2631.74 6.586 276
in DMSO-d6
KBr disc
nujol mull
