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TRIADIMENOL |
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ID: 669 CAS:55219-65-3 Supplier:Tetrahedron Scientific Inc SMILES:C(n1ncnc1)(C(C(C)(C)C)O)Oc1ccc(Cl)cc1 FORMULA: C14H18ClN3O2
MASS: 295.7646
EXACT MASS: 295.1087545
INTERATOMIC DISTANCES
C 1 N 2 N 3 N 4 C 5 C 6
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C 1 0.0000
N 2 1.2151 0.0000
N 3 3.1616 1.9859 0.0000
N 4 2.1561 1.1987 1.9770 0.0000
C 5 1.2189 2.1173 3.7465 3.2501 0.0000
C 6 2.1625 1.2226 1.2375 1.9640 2.5429 0.0000
C 7 3.1473 1.9653 1.2077 1.2276 4.0581 1.9680
O 8 1.2330 2.1118 4.0749 2.5336 2.1223 3.2648
C 9 2.1218 3.2357 4.9630 4.2765 1.2225 3.7652
C 10 2.1057 2.4259 4.1262 2.2332 3.2153 3.6450
O 11 2.1112 2.4541 3.4659 3.6486 1.2169 2.2467
C 12 4.4063 4.2224 5.1901 3.3272 5.5957 5.2644
Cl 13 5.6088 5.3241 6.0356 4.3187 6.8085 6.2826
C 14 3.2338 3.6554 5.3021 3.3541 4.2262 4.8738
C 15 2.4378 2.0944 3.2944 1.3206 3.6567 3.1668
C 16 4.2318 4.3928 5.7469 3.7773 5.3191 5.5605
C 17 3.6682 3.2251 3.9864 2.1971 4.8871 4.1605
C 18 1.7378 2.9492 4.8938 3.7414 1.6468 3.8311
C 19 3.1130 4.0581 5.5131 5.1993 1.9494 4.2758
C 20 3.1615 4.3463 6.1535 5.2921 2.4373 4.9727
C 7 O 8 C 9 C 10 O 11 C 12
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C 7 0.0000
O 8 3.7297 0.0000
C 9 5.2005 2.4578 0.0000
C 10 3.4422 1.1979 3.6557 0.0000
O 11 4.1256 3.2367 2.1032 4.2168 0.0000
C 12 4.0814 3.6559 6.1138 2.4580 6.4645 0.0000
Cl 13 4.8575 4.8872 7.3450 3.6893 7.6387 1.2312
C 14 4.5096 2.1038 4.4063 1.2296 5.3194 2.1218
C 15 2.3904 2.1114 4.4071 1.2374 4.3968 2.1280
C 16 4.7661 3.2194 5.6004 2.1261 6.3429 1.2243
C 17 2.8609 3.2282 5.6066 2.1323 5.6023 1.2227
C 18 4.8394 1.4418 1.2248 2.5973 2.8454 5.0301
C 19 5.9710 3.6559 1.2249 4.8502 2.1474 7.3048
C 20 6.3039 3.1002 1.2244 4.2376 3.2797 6.6371
Cl 13 C 14 C 15 C 16 C 17 C 18
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Cl 13 0.0000
C 14 3.2475 0.0000
C 15 3.2509 2.1326 0.0000
C 16 2.1288 1.2229 2.4570 0.0000
C 17 2.1225 2.4522 1.2305 2.1197 0.0000
C 18 6.2562 3.2127 3.5407 4.4224 4.6696 0.0000
C 19 8.5350 5.6312 5.5118 6.8231 6.7315 2.4401
C 20 7.8530 4.7005 5.1963 5.9233 6.3269 1.6586
C 19 C 20
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C 19 0.0000
C 20 1.6479 0.0000
ATOMIC CHARGES
C 1 0.3042564486
N 2 -0.1907415862
N 3 -0.2006444608
N 4 -0.1421402011
C 5 0.2157788444
C 6 0.2002953214
C 7 0.2211032222
O 8 -0.4542371891
C 9 0.0338168343
C 10 0.1409844324
O 11 -0.2169734301
C 12 0.0578711579
Cl 13 -0.0822418633
C 14 0.0378444773
C 15 0.0378444773
C 16 0.0145070017
C 17 0.0145070017
C 18 0.0027231703
C 19 0.0027231703
C 20 0.0027231703
BOND ANGLES
3 7 4 Nar Car Nar 108.550
7 4 2 Car Nar Nar 108.187
16 12 17 Car Car Car 120.044
12 17 15 Car Car Car 120.326
4 7 3 Nar Car Nar 108.550
7 3 6 Car Nar Car 107.190
17 12 16 Car Car Car 120.044
12 16 14 Car Car Car 120.234
TORSION ANGLES
4 2 1 5 179.974
4 2 1 8 0.026
6 2 1 5 0.026
6 2 1 8 179.974
7 3 6 2 0.026
7 4 2 1 179.974
7 4 2 6 0.026
9 5 1 2 179.974
9 5 1 8 0.026
11 5 1 2 0.026
11 5 1 8 179.974
3 6 2 1 179.974
3 6 2 4 0.026
3 7 4 2 0.026
10 8 1 2 0.026
10 8 1 5 179.974
18 9 5 1 0.026
18 9 5 11 179.974
19 9 5 1 179.974
19 9 5 11 0.026
20 9 5 1 0.026
20 9 5 11 179.974
14 10 8 1 179.974
15 10 8 1 0.026
13 12 17 15 179.974
16 12 17 15 0.026
16 14 10 8 179.974
16 14 10 15 0.026
17 15 10 8 179.974
17 15 10 14 0.026
12 16 14 10 0.026
12 17 15 10 0.026
4 7 3 6 0.026
17 12 16 14 0.026
13 12 16 14 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
N 2 is chiral: counterclockwise
C 5 is chiral: counterclockwise
C 9 is chiral: counterclockwise
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