Rizatriptan Impurity 23

CAT: 1299-RM-R260123-02Size: 25 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-R260123-02Size:25 mg

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CAS Number

6085-94-5

Synonyms

1-benzyl-1H-1,2,4-triazole

Molecular Formula

C9H9N3

Molecular Weight

159.19

Target Alternative Name

Rizatriptan

Product Name Synonym

1-benzyl-1H-1,2,4-triazole

Chemical Information

1-(Phenylmethyl)-1H-1,2,4-triazole

CAS Number	6085-94-5
PubChem CID	22458
IUPAC Name	1-benzyl-1,2,4-triazole
Molecular Formula	C9H9N3
Molecular Weight	159.19
XLogP	0.9
Topological Polar Surface Area	30.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	132

SMILES

C1=CC=C(C=C1)CN2C=NC=N2

InChI

InChI=1S/C9H9N3/c1-2-4-9(5-3-1)6-12-8-10-7-11-12/h1-5,7-8H,6H2

InChIKey

BNWQEHYYXTVKOF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 6085-94-5

CID: 22458

Formula: C9H9N3

MW: 159.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	159.19
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	159.079647300
Monoisotopic Mass	159.079647300
Topological Polar Surface Area	30.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	132
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