S559-0003 Screening compound: 4-benzyl-1-methyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

S559-0003 Screening compound: 4-benzyl-1-methyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
S559-0003 Screening compound: 4-benzyl-1-methyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S559-0003
4-benzyl-1-methyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

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

S559-0003

Molecular Formula

C15H20N4O (C15 H20 N4 O)

Compound Name

4-benzyl-1-methyl-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

IUPAC name

4-benzyl-1-methyl-3-(piperidin-4-yl)-45-dihydro-1H-124-triazol-5-one

SMILES

CN1N=C(C2CCNCC2)N(Cc2ccccc2)C1=O

InChI

InChI=1S/C15H20N4O/c1-18-15(20)19(11-12-5-3-2-4-6-12)14(17-18)13-7-9-16-10-8-13/h2-6,13,16H,7-11H2,1H3

InChI Key

UUGJDILSPCTVAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28897695

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

272.35

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.780

Distribution Coefficient, logD

-3.867

Water Solubility, LogSw

-1.42

Polar Surface Area

44.249

Acid Dissociation Constant (pKa)

22.17

Base Dissociation Constant (pKb)

12.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.67

S559-0003 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GABA Library (7115 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Eye
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
  • PPI modulators

References: we are preparing a list of scientific research reports with S559-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S559-0003?
Check Price and Availability of S559-0003, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S559-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S559-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S559-0003
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of S559-0003 available by request