2219-0131 Screening compound: 4-(4-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

2219-0131 Screening compound: 4-(4-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol
2219-0131 Screening compound: 4-(4-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 2219-0131
4-(4-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

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

2219-0131

Molecular Formula

C17H16BrN3O3S (C17 H16 BrN3 O3 S)

Compound Name

4-(4-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazole-3-thiol

IUPAC name

4-(4-bromophenyl)-5-(345-trimethoxyphenyl)-4H-124-triazole-3-thiol

SMILES

COc1cc(-c(n2-c(cc3)ccc3Br)nnc2S)cc(OC)c1OC

InChI

InChI=1S/C17H16BrN3O3S/c1-22-13-8-10(9-14(23-2)15(13)24-3)16-19-20-17(25)21(16)12-6-4-11(18)5-7-12/h4-9H,1-3H3,(H,20,25)

InChI Key

UVBWPRXXJKRCLL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01038815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.633

Distribution Coefficient, logD

2.090

Water Solubility, LogSw

-3.92

Polar Surface Area

46.436

Acid Dissociation Constant (pKa)

5.87

Base Dissociation Constant (pKb)

1.79

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

2219-0131 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Dark Chemical Matter Library (18430 compounds)

Carbonic Anhydrase II Library (4939 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Structure:
  • Pool
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 2219-0131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2219-0131?
Check Price and Availability of 2219-0131, 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 2219-0131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2219-0131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2219-0131
  • 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 2219-0131 available by request