S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate (CHEBI:42403)

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CHEBI:42403 - S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate

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ChEBI Name	S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate

ChEBI ID	CHEBI:42403

ChEBI ASCII Name	S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate

Stars	This entity has been manually annotated by the ChEBI Team.

Supplier Information	No supplier information found for this compound.

Download	Molfile XML SDF

more structures >>

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Marvin 12230810223D

33 35 0 0 0 0 999 V2000

6.3384 3.7690 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

7.6980 3.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

8.5835 2.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

8.1123 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

6.7552 1.3866 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0

5.8550 2.4567 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

4.4443 2.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

3.2879 2.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

1.8770 1.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

1.2899 0.5507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

0.8879 2.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.3356 2.0530 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.0513 0.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.0365 -0.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.2256 -0.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.5007 -2.0581 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0

-2.0606 -2.8770 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.2685 -4.2258 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0

-3.6246 -4.3913 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0

-4.3640 -5.7049 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0

-4.2960 -6.2779 1.2750 F 0 0 0 0 0 0 0 0 0 0 0 0

-3.7796 -6.5689 -0.9310 F 0 0 0 0 0 0 0 0 0 0 0 0

-5.7034 -5.4862 -0.3420 F 0 0 0 0 0 0 0 0 0 0 0 0

-4.1611 -3.2034 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0

-3.2420 -2.3047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0

-1.5947 -4.9221 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.3167 2.5040 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0

1.0330 3.7959 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

6.3886 0.3711 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0

8.8088 0.8074 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0

9.6474 3.1205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

8.0742 5.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0

5.6499 4.6003 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 4 0 0 0 0

1 6 4 0 0 0 0

1 33 1 0 0 0 0

2 3 4 0 0 0 0

2 32 1 0 0 0 0

3 4 4 0 0 0 0

3 31 1 0 0 0 0

4 5 4 0 0 0 0

4 30 1 0 0 0 0

5 6 4 0 0 0 0

5 29 1 0 0 0 0

6 7 1 0 0 0 0

7 8 3 0 0 0 0

8 9 1 0 0 0 0

9 10 4 0 0 0 0

9 11 4 0 0 0 0

10 13 4 0 0 0 0

11 12 4 0 0 0 0

11 28 1 0 0 0 0

12 13 4 0 0 0 0

12 27 1 0 0 0 0

13 14 1 0 0 0 0

14 15 2 0 0 0 0

14 16 1 0 0 0 0

16 17 1 0 0 0 0

17 18 4 0 0 0 0

17 25 4 0 0 0 0

18 19 4 0 0 0 0

18 26 1 0 0 0 0

19 20 1 0 0 0 0

19 24 4 0 0 0 0

20 21 1 0 0 0 0

20 22 1 0 0 0 0

20 23 1 0 0 0 0

24 25 4 0 0 0 0

M END): 19 ms

reading 33 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

33 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

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Molfile expand

Formula

C16H8F3N3O2S

Net Charge

Average Mass

363.31495

Monoisotopic Mass

363.02893

InChI

InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)

InChIKey

VNGWUVBXUIDQTK-UHFFFAOYSA-N

SMILES

FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc2ccccc2)[nH]1

ChEBI Ontology
Outgoing	S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate (CHEBI:42403) is a acetylenic compound (CHEBI:73474) S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate (CHEBI:42403) is a furans (CHEBI:24129) S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate (CHEBI:42403) is a organofluorine compound (CHEBI:37143) S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate (CHEBI:42403) is a thioester (CHEBI:51277) S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate (CHEBI:42403) is a triazoles (CHEBI:35727)

IUPAC Name

S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate

Synonym	Source
S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE	PDBeChem

Manual Xrefs	Databases
DB07743	DrugBank
F3F	PDBeChem
View more database links

Registry Number	Type	Source
10582922	Beilstein Registry Number	Beilstein

Last Modified

02 May 2013

CHEBI:42403 - S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate

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