G865-0029 Screening compound: 1-(4-bromophenyl)-2-({5-[(phenylsulfanyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one

G865-0029 Screening compound: 1-(4-bromophenyl)-2-({5-[(phenylsulfanyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one
G865-0029 Screening compound: 1-(4-bromophenyl)-2-({5-[(phenylsulfanyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G865-0029
1-(4-bromophenyl)-2-({5-[(phenylsulfanyl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)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

G865-0029

Molecular Formula

C20H18BrN3OS2 (C20 H18 BrN3 OS2)

Compound Name

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

IUPAC name

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

SMILES

C=CCn1c(SCC(c(cc2)ccc2Br)=O)nnc1CSc1ccccc1

InChI

InChI=1S/C20H18BrN3OS2/c1-2-12-24-19(14-26-17-6-4-3-5-7-17)22-23-20(24)27-13-18(25)15-8-10-16(21)11-9-15/h2-11H,1,12-14H2

InChI Key

DEOWZGMQJQJQQX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05154841

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.896

Distribution Coefficient, logD

4.896

Water Solubility, LogSw

-5.00

Polar Surface Area

38.442

Acid Dissociation Constant (pKa)

16.90

Base Dissociation Constant (pKb)

1.41

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.00

G865-0029 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with G865-0029 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G865-0029
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G865-0029
  • 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 G865-0029 available by request