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Lab 170250F

CAT: 0931-T25591-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T25591-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
88630-25-5
Target
Others
Related Pathways
Others
Bioactivity
Lab 170250F is a potent cytochrome P-450-obtusifoliol-14-demethylase inhibitor.
Smiles
C(C1(C(O1)C2=CC=CC=C2)C3=CC=C(Cl)C=C3)N4C=NC=N4
Molecular Formula
C17H14ClN3O
Molecular Weight
311.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Lab 170250F

potent inhibitor of cytochrome P-450-obtusifoliol-14-demethylase

CAS Number88630-25-5
PubChem CID128893
IUPAC Name1-[[2-(4-chlorophenyl)-3-phenyloxiran-2-yl]methyl]-1,2,4-triazole
Molecular FormulaC17H14ClN3O
Molecular Weight311.8
XLogP3.1
Topological Polar Surface Area43.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count22
Formal Charge0
Complexity382
SMILES
C1=CC=C(C=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H14ClN3O/c18-15-8-6-14(7-9-15)17(10-21-12-19-11-20-21)16(22-17)13-4-2-1-3-5-13/h1-9,11-12,16H,10H2
InChIKey
YGLGKNIVFJHGIW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Lab 170250F
CAS: 88630-25-5
CID: 128893
Formula: C17H14ClN3O
MW: 311.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight311.8
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass311.0825398
Monoisotopic Mass311.0825398
Topological Polar Surface Area43.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity382
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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