3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
-3.3344 1.0041 0.0358 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 -1.2440 -0.7755 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6801 2.1135 1.2788 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 2.0271 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0639 0.2277 -1.1106 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5459 -0.1629 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 -0.0011 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6462 0.2020 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 -0.3827 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 0.0472 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3382 -0.1651 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1612 0.3870 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9965 -1.2910 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5469 0.2854 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0670 0.9684 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 -2.5905 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 -0.0841 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6435 0.6584 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5600 -3.5044 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2369 1.5051 -0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6806 -1.1997 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 0.4752 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0299 1.0439 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0984 -0.6038 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5487 -0.4309 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5051 1.2383 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1271 0.2195 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 -1.4059 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1616 0.6944 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1976 -0.9840 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0060 1.4041 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0965 -0.2924 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7165 -0.7361 0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6062 0.9500 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1580 -2.4341 -0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5409 -3.0679 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6251 0.5773 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6323 -0.0065 -1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5210 1.6875 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0053 -4.4438 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6283 -3.7475 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 -3.0584 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2966 2.9167 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 2.1733 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1276 2.0799 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 43 1 0 0 0 0
3 44 1 0 0 0 0
4 20 2 0 0 0 0
5 17 2 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 45 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-ethyl-6-octyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
4.2 InChI
InChI=1S/C15H25N5/c1-3-5-6-7-8-9-10-12-13(4-2)19-15-17-11-18-20(15)14(12)16/h11H,3-10,16H2,1-2H3
4.3 InChIKey
GGKQIOFASHYUJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC1=C(N2C(=NC=N2)N=C1CC)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)
