3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
5.2150 -4.4303 -0.8253 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.9559 4.3043 0.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6973 -1.7788 1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 0.2006 0.2802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0378 -1.9275 0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 0.7360 -0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2812 0.0507 0.7772 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9365 1.5428 0.3278 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2016 -0.2733 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3800 -1.7090 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1335 -0.6350 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2300 -2.5027 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 1.8162 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6092 -2.3000 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 -3.8936 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5836 0.4593 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 -0.5664 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7041 -3.6898 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 3.1999 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5781 -4.4831 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7295 0.3915 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 3.5565 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6838 1.1496 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8144 -0.4284 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0555 4.9708 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7451 1.0867 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8755 -0.4913 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 5.3778 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8407 0.2662 -1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4866 -1.6822 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 1.0667 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 -4.5268 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9475 0.2803 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 1.4799 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 -5.5673 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8465 2.8914 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8337 1.7899 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8506 -1.0239 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 5.6132 -0.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 1.6760 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7285 -1.1306 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3108 6.3433 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6669 0.2170 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
2 28 1 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 11 2 0 0 0 0
5 12 1 0 0 0 0
6 9 2 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 31 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
12 15 1 0 0 0 0
13 19 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 36 1 0 0 0 0
23 26 1 0 0 0 0
23 37 1 0 0 0 0
24 27 2 0 0 0 0
24 38 1 0 0 0 0
25 28 2 0 0 0 0
25 39 1 0 0 0 0
26 29 2 0 0 0 0
26 40 1 0 0 0 0
27 29 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]-2-phenylacetamide
4.2 InChI
InChI=1S/C21H14ClN5O2/c22-14-8-9-16-15(12-14)20-25-19(17-7-4-10-29-17)26-27(20)21(23-16)24-18(28)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,24,28)
4.3 InChIKey
TWWFAXQOKNBUCR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CC(=O)NC2=NC3=C(C=C(C=C3)Cl)C4=NC(=NN42)C5=CC=CO5
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)
