S845-0228 Screening compound: 3-(1-methanesulfonylpyrrolidin-2-yl)-4-phenyl-4H-1,2,4-triazole

S845-0228 Screening compound: 3-(1-methanesulfonylpyrrolidin-2-yl)-4-phenyl-4H-1,2,4-triazole
S845-0228 Screening compound: 3-(1-methanesulfonylpyrrolidin-2-yl)-4-phenyl-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S845-0228
3-(1-methanesulfonylpyrrolidin-2-yl)-4-phenyl-4H-1,2,4-triazole

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

S845-0228

Molecular Formula

C13H16N4O2S (C13 H16 N4 O2 S)

Compound Name

3-(1-methanesulfonylpyrrolidin-2-yl)-4-phenyl-4H-1,2,4-triazole

IUPAC name

3-(1-methanesulfonylpyrrolidin-2-yl)-4-phenyl-4H-124-triazole

SMILES

CS(N(CCC1)C1c1nncn1-c1ccccc1)(=O)=O

InChI

InChI=1S/C13H16N4O2S/c1-20(18,19)17-9-5-8-12(17)13-15-14-10-16(13)11-6-3-2-4-7-11/h2-4,6-7,10,12H,5,8-9H2,1H3/t12-/m0/s1

InChI Key

UWXXZNVJXZRMJA-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD31994629

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

292.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.728

Distribution Coefficient, logD

0.727

Water Solubility, LogSw

-1.88

Polar Surface Area

57.094

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.46

S845-0228 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S845-0228 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S845-0228?
Check Price and Availability of S845-0228, 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 S845-0228 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S845-0228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S845-0228
  • 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 S845-0228 available by request