3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
2.1655 3.1313 0.3512 S 0 0 0 0 0 0 0 0 0 0 0 0
3.0342 0.4462 1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2956 -2.1362 -2.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9888 0.3448 1.2303 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0384 1.6351 0.9354 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1274 2.2620 -1.5736 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0479 2.7480 -1.2296 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 -0.4086 -0.4216 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 0.0875 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9945 0.7774 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 1.1706 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7495 1.4554 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -0.1802 2.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2394 -0.6976 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0309 0.6782 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 1.8325 -0.3117 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2459 0.7307 3.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 2.2311 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 -0.7807 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5698 2.4228 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1536 -0.1042 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 0.5490 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6512 1.1547 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8897 -1.7105 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3813 -2.5403 -1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9743 -2.1272 1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9458 -3.8207 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 -3.4076 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0245 -4.2543 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0890 -1.4894 -2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1649 -1.1782 2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 -0.3087 2.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3317 -1.2259 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 1.1997 -2.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0279 1.7354 -1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3307 0.8592 3.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7872 1.7236 3.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 0.3077 4.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 2.4085 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 3.1642 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1354 -1.3821 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9559 -0.1841 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4602 0.9296 -1.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5565 0.2281 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6869 1.4976 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2535 -0.1707 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3575 -1.5387 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5444 -4.4861 -1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -3.7465 2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6853 -5.2512 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 -0.5343 -2.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 -1.2963 -3.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7779 -2.1279 -2.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 20 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 30 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 11 1 0 0 0 0
5 20 2 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 20 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
11 12 2 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
15 21 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 23 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
21 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)butanamide
4.2 InChI
InChI=1S/C22H23N5O2S/c1-4-18(21(28)23-15-11-7-9-13-17(15)29-3)30-22-24-20-19(25-26-22)14-10-6-8-12-16(14)27(20)5-2/h6-13,18H,4-5H2,1-3H3,(H,23,28)
4.3 InChIKey
PEVRGVRHMMZNGI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C(=O)NC1=CC=CC=C1OC)SC2=NC3=C(C4=CC=CC=C4N3CC)N=N2
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)
