3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
-1.7407 -2.7936 -0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 0.5932 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3479 1.3685 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -0.9829 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1452 -0.2213 -0.0045 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5822 2.0820 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 -0.4145 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5033 0.3173 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 0.1999 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 1.0253 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1989 -1.1739 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7987 -1.0372 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 -1.0690 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1290 1.5722 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4089 0.8118 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 0.8437 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 -0.5811 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 3.0376 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5704 1.8707 -0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 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 8 1 0 0 0 0
3 10 2 0 0 0 0
4 8 2 0 0 0 0
4 11 1 0 0 0 0
5 10 1 0 0 0 0
5 11 2 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 19 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-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
4.2 InChI
InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
4.3 InChIKey
IVENSCMCQBJAKW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1=NC(=NC(=N1)N)Cl
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)