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Summary Geometry Related PDB entries

F3F

Summary

Name:	S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE
Formula:	C16 H8 F3 N3 O2 S
Formal charge:	0
Formula weight:	363.314 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate
OpenEye OEToolkits	1.5.0	S-[[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]] 5-(2-phenylethynyl)furan-2-carbothioate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c3nnc(SC(=O)c2oc(C#Cc1ccccc1)cc2)n3
SMILES_CANONICAL	CACTVS	3.341	FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1
SMILES	CACTVS	3.341	FC(F)(F)c1[nH]c(SC(=O)c2oc(cc2)C#Cc3ccccc3)nn1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)C#Cc2ccc(o2)C(=O)Sc3[nH]c(nn3)C(F)(F)F
InChI	InChI	1.03	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	InChI	1.03	VNGWUVBXUIDQTK-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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