Rizatriptan Impurity 13

CAT: 1299-RM-R260113-04Size: 100 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R260113-04Size:100 mg

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CAS Number

6085-99-0

Synonyms

4-amino-1- (4-nitrobenzyl) -1H-1,2,4-triazol-4-ium bromide

Molecular Formula

C9H10N5O2*Br

Molecular Weight

220.21*79.90

Target Alternative Name

Rizatriptan

Product Name Synonym

4-amino-1- (4-nitrobenzyl) -1H-1,2,4-triazol-4-ium bromide

Chemical Information

4-amino-1-(4-nitrobenzyl)-1H-1,2,4-triazol-4-ium bromide

CAS Number	6085-99-0
PubChem CID	14490491
IUPAC Name	1-[(4-nitrophenyl)methyl]-1,2,4-triazol-4-ium-4-amine bromide
Molecular Formula	C9H10BrN5O2
Molecular Weight	300.11
Topological Polar Surface Area	93.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	17
Formal Charge	0
Complexity	249

SMILES

C1=CC(=CC=C1CN2C=[N+](C=N2)N)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C9H10N5O2.BrH/c10-12-6-11-13(7-12)5-8-1-3-9(4-2-8)14(15)16;/h1-4,6-7H,5,10H2;1H/q+1;/p-1

InChIKey

FLEAPQULBLEYNT-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 6085-99-0

CID: 14490491

Formula: C9H10BrN5O2

MW: 300.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	300.11
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	299.00179
Monoisotopic Mass	299.00179
Topological Polar Surface Area	93.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	249
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	2
Compound Is Canonicalized	Yes