5503-0254 Screening compound: 4-[({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)methyl]benzonitrile
Chemical Structure Depiction of ChemDiv screening compound 5503-0254
4-[({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)methyl]benzonitrile
Available from 1 mg
Formats:
- Glass Vials (4ml Glass Vials VWR #97047-678)
- 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)
Shiptime: 1 week worldwide delivery in most cases
Compound Identifiers
ChemDiv Compound ID
5503-0254
Molecular Formula
C15H13N5S (C15 H13 N5 S)
Compound Name
4-[({5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl}sulfanyl)methyl]benzonitrile
IUPAC name
4-[({57-dimethyl-[124]triazolo[43-a]pyrimidin-3-yl}sulfanyl)methyl]benzonitrile
SMILES
Cc(n12)cc(C)nc2nnc1SCc(cc1)ccc1C#N
InChI
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
295.37
Hydrogen Bond Acceptors Count
5.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
5
Partition Coefficient, logP
1.849
Distribution Coefficient, logD
1.849
Water Solubility, LogSw
-1.64
Polar Surface Area
48.709
Acid Dissociation Constant (pKa)
22.75
Base Dissociation Constant (pKb)
2.79
Number of Chiral Centers
0.00
Percent sp3 carbon bonding
20.00
5503-0254 in Drug Discovery
Included in Screening Libraries
3D-Biodiversity Library (27607 compounds)
Angiogenesis library (14822 compounds)
Dark Chemical Matter Library (18430 compounds)
Selective Target Activity Profiling Library (14702 compounds)
ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)
Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)
Included in 1.7M Stock Database
- 3D
- Pool
- Cancer
References: we are preparing a list of scientific research reports with 5503-0254 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)