C456-0052 Screening compound: 9-benzyl-3-(ethylsulfanyl)-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole

C456-0052 Screening compound: 9-benzyl-3-(ethylsulfanyl)-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole
C456-0052 Screening compound: 9-benzyl-3-(ethylsulfanyl)-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C456-0052
9-benzyl-3-(ethylsulfanyl)-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole

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

C456-0052

Molecular Formula

C17H16N4S (C17 H16 N4 S)

Compound Name

9-benzyl-3-(ethylsulfanyl)-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole

IUPAC name

7-benzyl-3-(ethylsulfanyl)-2457-tetraazatricyclo[6.4.0.0^{26}]dodeca-1(8)35911-pentaene

SMILES

CCSc1nnc2n1c(cccc1)c1n2Cc1ccccc1

InChI

InChI=1S/C17H16N4S/c1-2-22-17-19-18-16-20(12-13-8-4-3-5-9-13)14-10-6-7-11-15(14)21(16)17/h3-11H,2,12H2,1H3

InChI Key

POWWYUNTQCIEQU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838265

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

308.41

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.886

Distribution Coefficient, logD

3.773

Water Solubility, LogSw

-3.89

Polar Surface Area

24.927

Acid Dissociation Constant (pKa)

22.72

Base Dissociation Constant (pKb)

6.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

C456-0052 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

DGK Inhibitors Library (10558 compounds)

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
  • 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 C456-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C456-0052?
Check Price and Availability of C456-0052, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C456-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C456-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C456-0052
  • 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 C456-0052 available by request