S336-0171 Screening compound: 2-[(3-methylphenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one

S336-0171 Screening compound: 2-[(3-methylphenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one
S336-0171 Screening compound: 2-[(3-methylphenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S336-0171
2-[(3-methylphenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-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

S336-0171

Molecular Formula

C15H19N3O (C15 H19 N3 O)

Compound Name

2-[(3-methylphenyl)methyl]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-one

IUPAC name

2-[(3-methylphenyl)methyl]-2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-3-one

SMILES

Cc1cccc(CN2N=C(CCCCC3)N3C2=O)c1

InChI

InChI=1S/C15H19N3O/c1-12-6-5-7-13(10-12)11-18-15(19)17-9-4-2-3-8-14(17)16-18/h5-7,10H,2-4,8-9,11H2,1H3

InChI Key

RFKMHPYKGPSSBP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30468674

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

257.34

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

3.312

Distribution Coefficient, logD

3.312

Water Solubility, LogSw

-3.33

Polar Surface Area

33.516

Acid Dissociation Constant (pKa)

22.44

Base Dissociation Constant (pKb)

3.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.67

S336-0171 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with S336-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S336-0171?
Check Price and Availability of S336-0171, 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 S336-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S336-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S336-0171
  • 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 S336-0171 available by request