3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-0.6437 -3.0459 1.5935 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2734 -1.1492 0.8561 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0952 1.2291 0.8172 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6843 3.2729 -0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0709 0.4008 -0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 1.2722 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 -0.8710 -0.2639 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5250 -0.8709 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2494 0.8363 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3244 -2.0325 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 0.4529 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4934 0.9217 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2283 -0.0026 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5921 2.1126 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2402 -3.0814 0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2386 -2.0961 -1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5499 0.4346 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9138 2.5497 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8928 1.7109 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5215 0.1107 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7771 2.2062 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 -4.1940 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0689 -3.2087 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9848 -4.2577 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8335 0.5841 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0892 2.6797 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1173 1.8687 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 2.1669 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 -0.9537 1.0171 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8534 2.7852 -0.8623 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3107 -1.2992 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 -0.2405 1.0757 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1612 3.5467 -0.7030 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9988 2.8593 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -5.0189 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 -3.2599 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6308 -5.1242 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6451 -0.0362 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3107 3.6792 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1389 2.2373 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5529 -3.8600 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1092 -1.5537 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0218 1.5465 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 41 1 0 0 0 0
2 20 1 0 0 0 0
2 42 1 0 0 0 0
3 28 1 0 0 0 0
3 43 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
12 20 1 0 0 0 0
12 21 2 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 22 2 0 0 0 0
16 23 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 28 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
26 27 2 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
M ISO 4 29 2 30 2 32 2 33 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-2,3,5,6-tetradeuteriobenzoic acid
4.2 InChI
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)/i9D,10D,11D,12D
4.3 InChIKey
BOFQWVMAQOTZIW-IRYCTXJYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O
4.5 Isomeric SMILES
[2H]C1=C(C(=C(C(=C1C(=O)O)[2H])[2H])N2C(=NC(=N2)C3=CC=CC=C3O)C4=CC=CC=C4O)[2H]
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)
