Rizatriptan Impurity 19

CAT: 1596-AR-R11210-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-R11210-05Size:150

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CAS Number

119192-11-9

Molecular Formula

C9H9N3O

Molecular Weight

175.19

API Name

Rizatriptan

Chemical Information

4-(1H-1,2,4-Triazol-1-ylmethyl)phenol

CAS Number	119192-11-9
PubChem CID	10307896
IUPAC Name	4-(1,2,4-triazol-1-ylmethyl)phenol
Molecular Formula	C9H9N3O
Molecular Weight	175.19
XLogP	0.6
Topological Polar Surface Area	50.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	157

SMILES

C1=CC(=CC=C1CN2C=NC=N2)O

InChI

InChI=1S/C9H9N3O/c13-9-3-1-8(2-4-9)5-12-7-10-6-11-12/h1-4,6-7,13H,5H2

InChIKey

DHGHMNOUPYIXRU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 119192-11-9

CID: 10307896

Formula: C9H9N3O

MW: 175.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	175.19
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	175.074561919
Monoisotopic Mass	175.074561919
Topological Polar Surface Area	50.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	157
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