8006-2574 Screening compound: 1-(4-bromophenyl)-2-(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)-1-ethanone

8006-2574 Screening compound: 1-(4-bromophenyl)-2-(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)-1-ethanone
8006-2574 Screening compound: 1-(4-bromophenyl)-2-(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8006-2574
1-(4-bromophenyl)-2-(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)-1-ethanone

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

8006-2574

Molecular Formula

C18H13Br2N3O2S (C18 H13 Br2 N3 O2 S)

Compound Name

1-(4-bromophenyl)-2-(5-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-1H-1,2,4-triazol-1-yl)-1-ethanone

IUPAC name

1-(4-bromophenyl)-2-({1-[2-(4-bromophenyl)-2-oxoethyl]-1H-124-triazol-5-yl}sulfanyl)ethan-1-one

SMILES

O=C(Cn1ncnc1SCC(c(cc1)ccc1Br)=O)c(cc1)ccc1Br

InChI

InChI=1S/C18H13Br2N3O2S/c19-14-5-1-12(2-6-14)16(24)9-23-18(21-11-22-23)26-10-17(25)13-3-7-15(20)8-4-13/h1-8,11H,9-10H2

InChI Key

HUYHNXVMCAHWGZ-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.19

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.332

Distribution Coefficient, logD

4.332

Water Solubility, LogSw

-4.44

Polar Surface Area

51.770

Acid Dissociation Constant (pKa)

16.90

Base Dissociation Constant (pKb)

0.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.11

8006-2574 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8006-2574 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8006-2574?
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What is the minimum amount of 8006-2574 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8006-2574
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8006-2574
  • 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 8006-2574 available by request