Voriconazole Impurity 71

CAT: 1299-RM-V180397-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-V180397-01Size:10 mg

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CAS Number

128136-94-7

Synonyms

1- (4-fluorophenyl) -2- (4H-1,2,4-triazol-4-yl) ethanone

Molecular Formula

C10H8FN3O

Molecular Weight

205.19

Target Alternative Name

Voriconazole

Product Name Synonym

1- (4-fluorophenyl) -2- (4H-1,2,4-triazol-4-yl) ethanone

Chemical Information

1-(4-fluorophenyl)-2-(4H-1,2,4-triazol-4-yl)ethan-1-one

CAS Number	128136-94-7
PubChem CID	10488447
IUPAC Name	1-(4-fluorophenyl)-2-(1,2,4-triazol-4-yl)ethanone
Molecular Formula	C10H8FN3O
Molecular Weight	205.19
XLogP	1
Topological Polar Surface Area	47.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	15
Formal Charge	0
Complexity	223

SMILES

C1=CC(=CC=C1C(=O)CN2C=NN=C2)F

InChI

InChI=1S/C10H8FN3O/c11-9-3-1-8(2-4-9)10(15)5-14-6-12-13-7-14/h1-4,6-7H,5H2

InChIKey

LEJHQGNWSMPILM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 128136-94-7

CID: 10488447

Formula: C10H8FN3O

MW: 205.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	205.19
XLogP3	1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	205.06514005
Monoisotopic Mass	205.06514005
Topological Polar Surface Area	47.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	223
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