3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
-1.7096 -2.5647 0.6405 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7346 1.8213 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3912 -0.2198 0.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 -1.4265 -0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5746 0.3465 0.9005 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 -2.1852 0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1785 0.6730 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9321 -0.1410 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5236 1.4279 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 1.6767 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3393 -0.2575 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6880 0.6064 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 1.3198 0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2769 -1.5817 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3029 0.6775 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6533 2.7023 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7292 0.4285 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8316 -3.3034 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 0.7610 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5388 1.8395 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 2.2756 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8865 2.1270 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2856 2.5085 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4966 1.1836 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -0.8121 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5492 -0.9871 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2612 0.3119 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8374 1.4210 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9775 0.5110 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6145 3.2038 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8692 3.3308 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4647 2.6449 -1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5728 0.2897 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7178 -0.5644 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7244 0.8602 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 -2.5252 -1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 -3.9075 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 -3.9509 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
5 15 2 3 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-tert-butyl-4-(2-methylpropylideneamino)-3-methylsulfanyl-1,2,4-triazin-5-one
4.2 InChI
InChI=1S/C12H20N4OS/c1-8(2)7-13-16-10(17)9(12(3,4)5)14-15-11(16)18-6/h7-8H,1-6H3
4.3 InChIKey
MZTLOILRKLUURT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C=NN1C(=O)C(=NN=C1SC)C(C)(C)C
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
