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Fluconazole-d4

CAT: 1596-AR-F01582-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F01582-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1124197-58-5
Synonyms
?- (2,4-Difluorophenyl) -?- (1H-1,2,4-triazol-1-ylmethyl) -1H-1,2,4-triazol-1-ethanol-d4; 1- (2,4-Difluorophenyl) -1,1-bis[ (1H-1,2,4-triazol-1-yl) methyl]methanol-d4; Biozolene-d4; Diflucan-d4; Difluconazole-d4; Elazor-d4; Fluconal-d4; Flucostat-d4; Flumycon-d4; Flunazol-d4; Flusol-d4; Fluzon-d4; Triflucan-d4; UK 49858-d4; Zoltec-d4
Molecular Formula
C13H8D4F2N6O
Molecular Weight
310.3
API Name
Fluconazole

Chemical Information

2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)(~2~H_4_)propan-2-ol
CAS Number1124197-58-5
PubChem CID25216506
IUPAC Name1,1,3,3-tetradeuterio-2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
Molecular FormulaC13H12F2N6O
Molecular Weight310.30
XLogP0.4
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count22
Formal Charge0
Complexity358
SMILES
[2H]C([2H])(C(C1=C(C=C(C=C1)F)F)(C([2H])([2H])N2C=NC=N2)O)N3C=NC=N3
InChI
InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2/i4D2,5D2
InChIKey
RFHAOTPXVQNOHP-CQOLUAMGSA-N
Chemical Structure
2D Structure
2D structure of 2-(2,4-Difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)(~2~H_4_)propan-2-ol
CAS: 1124197-58-5
CID: 25216506
Formula: C13H12F2N6O
MW: 310.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight310.30
XLogP30.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass310.12917234
Monoisotopic Mass310.12917234
Topological Polar Surface Area81.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity358
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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