4508-0007 Screening compound: methyl 2-{[4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate

4508-0007 Screening compound: methyl 2-{[4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
4508-0007 Screening compound: methyl 2-{[4-benzyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4508-0007
methyl 2-{[4-benzyl-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

4508-0007

Molecular Formula

C17H16N4O2S (C17 H16 N4 O2 S)

Compound Name

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

IUPAC name

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

SMILES

COC(CSc1nnc(-c2ccncc2)n1Cc1ccccc1)=O

InChI

InChI=1S/C17H16N4O2S/c1-23-15(22)12-24-17-20-19-16(14-7-9-18-10-8-14)21(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3

InChI Key

YJWNKEQUQDYGTQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02316730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.41

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.364

Distribution Coefficient, logD

2.363

Water Solubility, LogSw

-2.29

Polar Surface Area

54.248

Acid Dissociation Constant (pKa)

17.59

Base Dissociation Constant (pKb)

4.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

4508-0007 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4508-0007 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4508-0007?
Check Price and Availability of 4508-0007, 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 4508-0007 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4508-0007
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4508-0007
  • 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 4508-0007 available by request