3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 0 0 0 0 0 0999 V2000
1.5423 -2.5113 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 0.6219 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0887 -0.3025 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4208 1.3087 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -0.9819 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6792 1.9547 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 -0.3601 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5021 0.2799 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2282 0.3145 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6859 1.0134 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1731 -1.3373 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7971 -0.9901 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -1.0094 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 1.6049 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3457 0.9382 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 0.9571 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0266 -0.4341 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0803 -0.5203 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4640 2.9458 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 1.6903 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 10 2 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-amino-4-(ethylamino)-1H-1,3,5-triazin-2-one
4.2 InChI
InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)
4.3 InChIKey
XRVCXZWINJOORX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=NC(=O)NC(=N1)N
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)