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Compound Fr12855

CAT: 0013-GTR19269847-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269847-01Size:5 mg
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Description
Compound Fr12855, with CAS No. 261965-28-0, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr12855 provides a structural basis and research tool for the design and screening of novel drug candidates, and is commonly used in drug discovery, drug synthesis, and related research.
CAS Number
261965-28-0
Smiles
CCSc1nc (n[nH]1) C (F) (F) F
Molecular Formula
C5H6F3N3S
Molecular Weight
197.18
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-(Ethylthio)-3-(Trifluoromethyl)-1H-1,2,4-Triazole

5-(Ethylthio)-3-(trifluoromethyl)-1H-1,2,4-triazole is an aryl sulfide.

CAS Number261965-28-0
PubChem CID2743588
IUPAC Name3-ethylsulfanyl-5-(trifluoromethyl)-1H-1,2,4-triazole
Molecular FormulaC5H6F3N3S
Molecular Weight197.18
XLogP2.1
Topological Polar Surface Area66.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity151
SMILES
CCSC1=NNC(=N1)C(F)(F)F
InChI
InChI=1S/C5H6F3N3S/c1-2-12-4-9-3(10-11-4)5(6,7)8/h2H2,1H3,(H,9,10,11)
InChIKey
HNMPXSDZPKKGSS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-(Ethylthio)-3-(Trifluoromethyl)-1H-1,2,4-Triazole
CAS: 261965-28-0
CID: 2743588
Formula: C5H6F3N3S
MW: 197.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.18
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass197.02345286
Monoisotopic Mass197.02345286
Topological Polar Surface Area66.9 Ų
Heavy Atom Count12
Formal Charge0
Complexity151
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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