3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.5595 -1.2267 -0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7821 -1.3572 1.9650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7774 0.3009 -0.9041 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 1.2145 -0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 2.0147 -2.2455 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1504 -1.8618 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1187 -1.0720 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9176 -2.4182 -1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1819 -3.1842 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -0.9608 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 -2.3516 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4227 -0.3338 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0285 0.7843 -2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0612 -0.4168 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0374 0.3346 1.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0572 2.2327 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 -0.0921 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3147 0.1686 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2909 0.9199 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9295 0.8369 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4915 -0.1910 1.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 1.1614 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8524 0.9640 1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 2.3163 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6357 2.2176 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1286 -2.7142 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7919 -1.2160 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6146 -1.6093 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2623 -3.0920 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1828 -1.5997 -1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -3.5338 -1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9094 -4.0736 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -2.0744 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0706 -2.9581 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5228 0.2163 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 -0.9455 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5536 0.4141 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4096 3.1624 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8143 0.1002 -1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7694 1.4412 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9058 1.2920 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 -1.1472 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2469 1.2439 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3082 0.8875 2.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 3.2923 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9178 3.1169 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 16 2 0 0 0 0
5 13 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 35 1 0 0 0 0
14 18 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-phenoxy-1-phenyl-2-(1,2,4-triazol-1-yl)hexan-1-one
4.2 InChI
InChI=1S/C20H21N3O2/c24-20(17-9-3-1-4-10-17)19(23-16-21-15-22-23)13-7-8-14-25-18-11-5-2-6-12-18/h1-6,9-12,15-16,19H,7-8,13-14H2
4.3 InChIKey
PCSREBFOVZSWQV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)C(CCCCOC2=CC=CC=C2)N3C=NC=N3
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)
