D178-0172 Screening compound: 2-({4-benzyl-5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-ol

D178-0172 Screening compound: 2-({4-benzyl-5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-ol
D178-0172 Screening compound: 2-({4-benzyl-5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound D178-0172
2-({4-benzyl-5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-ol

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

D178-0172

Molecular Formula

C18H18BrN3O2S (C18 H18 BrN3 O2 S)

Compound Name

2-({4-benzyl-5-[(4-bromophenoxy)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-ol

IUPAC name

2-({4-benzyl-5-[(4-bromophenoxy)methyl]-4H-124-triazol-3-yl}sulfanyl)ethan-1-ol

SMILES

OCCSc1nnc(COc(cc2)ccc2Br)n1Cc1ccccc1

InChI

InChI=1S/C18H18BrN3O2S/c19-15-6-8-16(9-7-15)24-13-17-20-21-18(25-11-10-23)22(17)12-14-4-2-1-3-5-14/h1-9,23H,10-13H2

InChI Key

SUILTPVTUODURS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06166695

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.33

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.428

Distribution Coefficient, logD

3.428

Water Solubility, LogSw

-3.40

Polar Surface Area

49.372

Acid Dissociation Constant (pKa)

15.18

Base Dissociation Constant (pKb)

-0.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

D178-0172 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antibacterial Compounds Library (13827 compounds)

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Kinases
  • Others
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D178-0172 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D178-0172?
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What is the minimum amount of D178-0172 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D178-0172
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D178-0172
  • 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 D178-0172 available by request