C456-0045 Screening compound: 3-(benzylsulfanyl)-9-ethyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole

C456-0045 Screening compound: 3-(benzylsulfanyl)-9-ethyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole
C456-0045 Screening compound: 3-(benzylsulfanyl)-9-ethyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole alternative view

Chemical Structure Depiction of ChemDiv screening compound C456-0045
3-(benzylsulfanyl)-9-ethyl-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

C456-0045

Molecular Formula

C17H16N4S (C17 H16 N4 S)

Compound Name

3-(benzylsulfanyl)-9-ethyl-9H-[1,2,4]triazolo[4,3-a][1,3]benzimidazole

IUPAC name

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

SMILES

CCn(c(cccc1)c1n12)c2nnc1SCc1ccccc1

InChI

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

InChI Key

PDGCQHOPQFKCNY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05838275

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

3.528

Distribution Coefficient, logD

3.525

Water Solubility, LogSw

-3.53

Polar Surface Area

24.652

Acid Dissociation Constant (pKa)

23.69

Base Dissociation Constant (pKb)

5.20

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

C456-0045 in Drug Discovery

Included in Screening Libraries

Immunological Library (6760 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with C456-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C456-0045?
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What is the minimum amount of C456-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C456-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C456-0045
  • 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 C456-0045 available by request