COMPOUND: C10975
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Entry
C10975 Compound
Name
Triazolidinonethione;
4-Bromophenyl-1,2-tetramethylene-1,2,4-triazolidin-3-one-5-thione
Formula
C12H12BrN3OS
Exact mass
324.9884
Mol weight
326.2122
Structure
Mol file
KCF file
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Other DBs
PubChem:
13158
ChEBI:
9677
NIKKAJI:
J571.153C
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KCF data
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ATOM 18
1 C1x C 22.9559 -18.8233
2 C1x C 22.9559 -20.2232
3 C1x C 24.1712 -20.9232
4 C1x C 24.1712 -18.1234
5 N4y N 25.3793 -18.8233
6 N4y N 25.3734 -20.2266
7 C8y C 26.7063 -20.6660
8 N4y N 27.5357 -19.5340
9 C8y C 26.7158 -18.3952
10 C8y C 28.9356 -19.5397
11 C8x C 29.6241 -20.7557
12 C8x C 31.0240 -20.7615
13 C8y C 31.7290 -19.5521
14 C8x C 31.0342 -18.3368
15 C8x C 29.6342 -18.3311
16 X Br 33.1290 -19.5579
17 S0 S 27.1539 -17.0657
18 O5x O 27.1334 -21.9992
BOND 20
1 8 9 1
2 9 5 1
3 4 1 1
4 8 10 1
5 1 2 1
6 2 3 1
7 3 6 1
8 5 4 1
9 10 11 2
10 11 12 1
11 12 13 2
12 13 14 1
13 14 15 2
14 15 10 1
15 5 6 1
16 13 16 1
17 6 7 1
18 9 17 2
19 7 8 1
20 7 18 2
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