3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-4.3373 -2.2357 -0.4876 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 -1.3943 -1.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5476 1.1156 0.9614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -0.2488 0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 -0.7991 -0.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0217 -0.2542 -0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5866 -1.6158 -1.1425 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8167 -1.3254 -1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 0.3640 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4913 -0.6784 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 1.5070 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8431 -0.0423 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6940 2.1396 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7087 1.0982 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7972 -0.3575 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5128 -0.8667 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -1.5369 2.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8010 0.1630 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 0.2713 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4654 -0.5384 -0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 1.6446 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7353 0.0132 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7466 2.1963 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8760 1.3806 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8398 0.7988 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1992 -1.2027 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6274 -1.4514 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6613 2.2742 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 1.1548 -1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5286 -0.8018 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2891 0.3391 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0752 2.6471 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5725 2.9061 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6840 1.5748 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3981 0.6937 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0096 0.5829 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7237 -0.5410 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 -2.4672 2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5509 -1.3955 2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 -1.6579 3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6202 2.3119 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6258 -0.6083 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8568 3.2616 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8649 1.8105 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-(2-chlorophenyl)-N-cyclohexyl-N-ethyl-5-oxotetrazole-1-carboxamide
4.2 InChI
InChI=1S/C16H20ClN5O2/c1-2-20(12-8-4-3-5-9-12)15(23)22-16(24)21(18-19-22)14-11-7-6-10-13(14)17/h6-7,10-12H,2-5,8-9H2,1H3
4.3 InChIKey
LLQPHQFNMLZJMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C1CCCCC1)C(=O)N2C(=O)N(N=N2)C3=CC=CC=C3Cl
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)
