Rbin-2

CAT: 0127-BUP03247-01Size: 5 mgDry Ice: NoHazardous: No

1 / 1

CAT#:0127-BUP03247-01Size:5 mg

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

2032282-97-4

Purity

=98%

Smiles

S(CC(C)=C)C=1N=C2C(C=3C(N2)=CC(Br)=CC3)=NN1

Chemical Information

7-Bromo-3-((2-methylallyl)thio)-5H-[1,2,4]triazino[5,6-b]indole

CAS Number	2032282-97-4
PubChem CID	129909865
IUPAC Name	7-bromo-3-(2-methylprop-2-enylsulfanyl)-5H-[1,2,4]triazino[5,6-b]indole
Molecular Formula	C13H11BrN4S
Molecular Weight	335.22
XLogP	3.9
Topological Polar Surface Area	79.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	19
Formal Charge	0
Complexity	354

SMILES

CC(=C)CSC1=NC2=C(C3=C(N2)C=C(C=C3)Br)N=N1

InChI

InChI=1S/C13H11BrN4S/c1-7(2)6-19-13-16-12-11(17-18-13)9-4-3-8(14)5-10(9)15-12/h3-5H,1,6H2,2H3,(H,15,16,18)

InChIKey

OVDAOBDZJJZJMY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2032282-97-4

CID: 129909865

Formula: C13H11BrN4S

MW: 335.22

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	335.22
XLogP3	3.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	333.98878
Monoisotopic Mass	333.98878
Topological Polar Surface Area	79.8 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	354
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
BUP06517-01	Rbin-1
PC1003049-01	2,2,2-Trifluoroethyl 2,2,2-trichloroacetate
PC32719-01	2,2,2,2'-Tetrafluoroacetophenone
OR1009873-01	2,2,2,2-Ethylenedinitrilotetraethanol
PC450293-01	2,2-Difluoroethyl 2,2,2-trifluoroethyl carbonate
PC100568-01	2,2,2-Trifluoroethyl 2-cyanoacetate
PC50050-01	2'-Amino-2,2,2-trifluoroacetophenone
PC500831	2- (2,2,2-Trifluoroethoxy) benzaldehyde
PC50095	2- (2,2,2-Trifluoroethyl) naphthalene
PC4974	2,2,2-Trichloroethyl-2-fluoroacrylate

Catalog	Name
BA8106-25	Rbin-2
B7823-25	Rbin-1