S336-0081 Screening compound: 2-[(4-chlorophenyl)methyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

S336-0081 Screening compound: 2-[(4-chlorophenyl)methyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
S336-0081 Screening compound: 2-[(4-chlorophenyl)methyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S336-0081
2-[(4-chlorophenyl)methyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-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

S336-0081

Molecular Formula

C13H14ClN3O (C13 H14 ClN3 O)

Compound Name

2-[(4-chlorophenyl)methyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

IUPAC name

2-[(4-chlorophenyl)methyl]-2H3H5H6H7H8H-[124]triazolo[43-a]pyridin-3-one

SMILES

O=C1N(CCCC2)C2=NN1Cc(cc1)ccc1Cl

InChI

InChI=1S/C13H14ClN3O/c14-11-6-4-10(5-7-11)9-17-13(18)16-8-2-1-3-12(16)15-17/h4-7H,1-3,8-9H2

InChI Key

AJIWEKAHGXRFKL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28998063

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

263.73

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.764

Distribution Coefficient, logD

2.764

Water Solubility, LogSw

-3.31

Polar Surface Area

33.185

Acid Dissociation Constant (pKa)

22.21

Base Dissociation Constant (pKb)

4.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.50

S336-0081 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Ion Channels Focused Library (26372 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Nervous system
  • Cardiovascular
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Targets:
  • Ion Channels
Agro:
  • Agro

References: we are preparing a list of scientific research reports with S336-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S336-0081?
Check Price and Availability of S336-0081, 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 S336-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S336-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S336-0081
  • 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 S336-0081 available by request