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Compound Fr13285

CAT: 0013-GTR19269904-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19269904-03Size:25 mg
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Description
Compound Fr13285, with CAS No. 77086-31-8, is a fragment molecule that serves as an important scaffold for molecular linking, expansion, and modification. Compound Fr13285 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
77086-31-8
Smiles
C=CCSC1=NC (=NN1) C1=CC=CC=C1
Molecular Formula
C11H11N3S
Molecular Weight
217.3
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CAS Number77086-31-8
PubChem CID2133314
IUPAC Name5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
Molecular FormulaC11H11N3S
Molecular Weight217.29
XLogP3.1
Topological Polar Surface Area66.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity204
SMILES
C=CCSC1=NNC(=N1)C2=CC=CC=C2
InChI
InChI=1S/C11H11N3S/c1-2-8-15-11-12-10(13-14-11)9-6-4-3-5-7-9/h2-7H,1,8H2,(H,12,13,14)
InChIKey
TWQFNUXVXFMLPV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-phenyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazole
CAS: 77086-31-8
CID: 2133314
Formula: C11H11N3S
MW: 217.29
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight217.29
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass217.06736854
Monoisotopic Mass217.06736854
Topological Polar Surface Area66.9 Ų
Heavy Atom Count15
Formal Charge0
Complexity204
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

Related Products

CatalogName
GTR19269901-01Compound Fr13281
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GTR19269905-01Compound Fr13289
GTR19269903-01Compound Fr13284
GTR19269798-01Compound Fr12385
GTR19269906-01Compound Fr13290
GTR19269900-01Compound Fr13279
GTR19269897-01Compound Fr13232
GTR19269894-01Compound Fr13218
GTR19269893-01Compound Fr13217

Alternative Products

CatalogName
ALX-550-516-M025Compound A
XXC35825-01Compound 3a
Fr16729-01Compound Fr16729
PDK0296-01Compound PDK0296
PDK0264-01Compound PDK0264
Fr14090-01Compound Fr14090
Fr14018-01Compound Fr14018
Fr13991-01Compound Fr13991
Fr13830-01Compound Fr13830
Fr13814-01Compound Fr13814

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