3996-0093 Screening compound: ethyl 2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

3996-0093 Screening compound: ethyl 2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
3996-0093 Screening compound: ethyl 2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3996-0093
ethyl 2-{[5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

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

3996-0093

Molecular Formula

C11H12N4O2S (C11 H12 N4 O2 S)

Compound Name

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

IUPAC name

ethyl 2-{[5-(pyridin-4-yl)-4H-124-triazol-3-yl]sulfanyl}acetate

SMILES

CCOC(CSc1nnc(-c2ccncc2)[nH]1)=O

InChI

InChI=1S/C11H12N4O2S/c1-2-17-9(16)7-18-11-13-10(14-15-11)8-3-5-12-6-4-8/h3-6H,2,7H2,1H3,(H,13,14,15)

InChI Key

MINJJQLXMHRWGN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02366351

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

264.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.823

Distribution Coefficient, logD

-0.189

Water Solubility, LogSw

-1.71

Polar Surface Area

62.332

Acid Dissociation Constant (pKa)

4.79

Base Dissociation Constant (pKb)

4.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

3996-0093 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Cardiovascular Library (22201 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cardiovascular

References: we are preparing a list of scientific research reports with 3996-0093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3996-0093?
Check Price and Availability of 3996-0093, 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 3996-0093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3996-0093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3996-0093
  • 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 3996-0093 available by request