G865-0006 Screening compound: 2-({5-[(4-bromophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-methoxyphenyl)ethan-1-one

G865-0006 Screening compound: 2-({5-[(4-bromophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-methoxyphenyl)ethan-1-one
G865-0006 Screening compound: 2-({5-[(4-bromophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-methoxyphenyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G865-0006
2-({5-[(4-bromophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-methoxyphenyl)ethan-1-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

G865-0006

Molecular Formula

C21H20BrN3O3S (C21 H20 BrN3 O3 S)

Compound Name

2-({5-[(4-bromophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(4-methoxyphenyl)ethan-1-one

IUPAC name

2-({5-[(4-bromophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl}sulfanyl)-1-(4-methoxyphenyl)ethan-1-one

SMILES

COc(cc1)ccc1C(CSc1nnc(COc(cc2)ccc2Br)n1CC=C)=O

InChI

InChI=1S/C21H20BrN3O3S/c1-3-12-25-20(13-28-18-10-6-16(22)7-11-18)23-24-21(25)29-14-19(26)15-4-8-17(27-2)9-5-15/h3-11H,1,12-14H2,2H3

InChI Key

ILKUDSTUGYYTDT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01848720

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.403

Distribution Coefficient, logD

4.403

Water Solubility, LogSw

-4.35

Polar Surface Area

53.485

Acid Dissociation Constant (pKa)

17.29

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

G865-0006 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with G865-0006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G865-0006?
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What is the minimum amount of G865-0006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G865-0006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G865-0006
  • 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 G865-0006 available by request