C592-3825 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

C592-3825 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
C592-3825 Screening compound: 2-{[5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3825
2-{[5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

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

C592-3825

Molecular Formula

C13H14N4O3S (C13 H14 N4 O3 S)

Compound Name

2-{[5-(2H-1,3-benzodioxol-5-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide

IUPAC name

2-{[5-(2H-13-benzodioxol-5-yl)-4-ethyl-4H-124-triazol-3-yl]sulfanyl}acetamide

SMILES

CCn1c(SCC(N)=O)nnc1-c(cc1)cc2c1OCO2

InChI

InChI=1S/C13H14N4O3S/c1-2-17-12(15-16-13(17)21-6-11(14)18)8-3-4-9-10(5-8)20-7-19-9/h3-5H,2,6-7H2,1H3,(H2,14,18)

InChI Key

DDLNDTSEOTYSEO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03621266

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

306.35

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.589

Distribution Coefficient, logD

1.589

Water Solubility, LogSw

-2.34

Polar Surface Area

74.740

Acid Dissociation Constant (pKa)

15.64

Base Dissociation Constant (pKb)

4.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

C592-3825 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C592-3825 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3825?
Check Price and Availability of C592-3825, 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 C592-3825 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3825
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3825
  • 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 C592-3825 available by request