D731-0044 Screening compound: 1-(4-bromophenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

D731-0044 Screening compound: 1-(4-bromophenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
D731-0044 Screening compound: 1-(4-bromophenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D731-0044
1-(4-bromophenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

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

D731-0044

Molecular Formula

C17H17BrN6O2S (C17 H17 BrN6 O2 S)

Compound Name

1-(4-bromophenyl)-N-[3-(2-oxopropyl)-1,2,4-thiadiazol-5-yl]-5-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

IUPAC name

1-(4-bromophenyl)-N-[3-(2-oxopropyl)-124-thiadiazol-5-yl]-5-(propan-2-yl)-1H-123-triazole-4-carboxamide

SMILES

CC(C)c1c(C(Nc2nc(CC(C)=O)ns2)=O)nnn1-c(cc1)ccc1Br

InChI

InChI=1S/C17H17BrN6O2S/c1-9(2)15-14(21-23-24(15)12-6-4-11(18)5-7-12)16(26)20-17-19-13(22-27-17)8-10(3)25/h4-7,9H,8H2,1-3H3,(H,19,20,22,26)

InChI Key

GMBAFXLUNKRIDS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD11842463

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.33

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.924

Distribution Coefficient, logD

3.560

Water Solubility, LogSw

-3.97

Polar Surface Area

84.387

Acid Dissociation Constant (pKa)

7.28

Base Dissociation Constant (pKb)

-0.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.40

D731-0044 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Antiviral Library (67538 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D731-0044 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D731-0044?
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What is the minimum amount of D731-0044 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D731-0044
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D731-0044
  • 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 D731-0044 available by request