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CYP51-IN-14

CAT: 0931-T201651-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T201651-01Size:10 mg
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CAS Number
1155361-12-8
Target
Antifungal
Related Pathways
Microbiology/Virology
Bioactivity
CYP51-IN-14 (compound 1n), a derivative of Fluconazole, functions as an effective antifungal agent. This compound inhibits Microsporum gypseum and Candida albicans with a minimum inhibitory concentration (MIC80) of 1 μg/mL.
Smiles
FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)CN(CC=C)CC3=CC=C(Cl)C=C3Cl
Molecular Formula
C21H20Cl2F2N4O
Molecular Weight
453.31
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-{[(2,4-Dichlorophenyl)methyl](prop-2-en-1-yl)amino}-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
CAS Number1155361-12-8
PubChem CID42631481
IUPAC Name1-[(2,4-dichlorophenyl)methyl-prop-2-enylamino]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Molecular FormulaC21H20Cl2F2N4O
Molecular Weight453.3
XLogP4.2
Topological Polar Surface Area54.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Heavy Atom Count30
Formal Charge0
Complexity563
SMILES
C=CCN(CC1=C(C=C(C=C1)Cl)Cl)CC(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O
InChI
InChI=1S/C21H20Cl2F2N4O/c1-2-7-28(10-15-3-4-16(22)8-19(15)23)11-21(30,12-29-14-26-13-27-29)18-6-5-17(24)9-20(18)25/h2-6,8-9,13-14,30H,1,7,10-12H2
InChIKey
JGEFHHOYUUJESV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-{[(2,4-Dichlorophenyl)methyl](prop-2-en-1-yl)amino}-2-(2,4-difluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol
CAS: 1155361-12-8
CID: 42631481
Formula: C21H20Cl2F2N4O
MW: 453.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.3
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass452.0982230
Monoisotopic Mass452.0982230
Topological Polar Surface Area54.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity563
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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