J063-0249 Screening compound: 2-(4-bromophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidin-3-one

J063-0249 Screening compound: 2-(4-bromophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidin-3-one
J063-0249 Screening compound: 2-(4-bromophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J063-0249
2-(4-bromophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidin-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

J063-0249

Molecular Formula

C17H18BrN3O (C17 H18 BrN3 O)

Compound Name

2-(4-bromophenyl)-5-methyl-5-(2-phenylethyl)-1,2,4-triazolidin-3-one

IUPAC name

2-(4-bromophenyl)-5-methyl-5-(2-phenylethyl)-124-triazolidin-3-one

SMILES

CC(CCc1ccccc1)(NC1=O)NN1c(cc1)ccc1Br

InChI

InChI=1S/C17H18BrN3O/c1-17(12-11-13-5-3-2-4-6-13)19-16(22)21(20-17)15-9-7-14(18)8-10-15/h2-10,20H,11-12H2,1H3,(H,19,22)/t17-/m0/s1

InChI Key

OXSLNBPDLATTGP-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD15079890

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.25

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.665

Distribution Coefficient, logD

4.665

Water Solubility, LogSw

-4.42

Polar Surface Area

40.482

Acid Dissociation Constant (pKa)

15.39

Base Dissociation Constant (pKb)

0.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.50

J063-0249 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Anti-HIV1 Library (19540 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with J063-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J063-0249?
Check Price and Availability of J063-0249, 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 J063-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J063-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J063-0249
  • 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 J063-0249 available by request