S336-0149 Screening compound: 2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one

S336-0149 Screening compound: 2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
S336-0149 Screening compound: 2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S336-0149
2,5,6,7,8,9-hexahydro-3H-[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

S336-0149

Molecular Formula

C7H11N3O (C7 H11 N3 O)

Compound Name

2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one

IUPAC name

2H3H5H6H7H8H9H-[124]triazolo[43-a]azepin-3-one

SMILES

O=C1N(CCCCC2)C2=NN1

InChI

InChI=1S/C7H11N3O/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)

InChI Key

LBVMECGJURCSOI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00729341

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

153.18

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

0.00

Number of Nitrogen and Oxygen Atoms

n/a

Partition Coefficient, logP

1.064

Distribution Coefficient, logD

1.058

Water Solubility, LogSw

-1.35

Polar Surface Area

42.117

Acid Dissociation Constant (pKa)

9.22

Base Dissociation Constant (pKb)

3.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

71.43

S336-0149 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

GABA Library (7115 compounds)

Protein-Protein Interaction Library (218420 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
Therapeutical areas:
  • Eye
  • Cancer
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S336-0149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S336-0149?
Check Price and Availability of S336-0149, 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 S336-0149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S336-0149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S336-0149
  • 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 S336-0149 available by request