F019-3331 Screening compound: 4-(2-{[5-(7-methoxy-1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile

F019-3331 Screening compound: 4-(2-{[5-(7-methoxy-1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile
F019-3331 Screening compound: 4-(2-{[5-(7-methoxy-1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound F019-3331
4-(2-{[5-(7-methoxy-1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile

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

F019-3331

Molecular Formula

C23H18N4O3S (C23 H18 N4 O3 S)

Compound Name

4-(2-{[5-(7-methoxy-1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile

IUPAC name

4-(2-{[5-(7-methoxy-1-benzofuran-2-yl)-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl]sulfanyl}acetyl)benzonitrile

SMILES

COc1cccc2c1oc(-c(n1CC=C)nnc1SCC(c(cc1)ccc1C#N)=O)c2

InChI

InChI=1S/C23H18N4O3S/c1-3-11-27-22(20-12-17-5-4-6-19(29-2)21(17)30-20)25-26-23(27)31-14-18(28)16-9-7-15(13-24)8-10-16/h3-10,12H,1,11,14H2,2H3

InChI Key

UOBKAKCRZOLOLE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08670634

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.073

Distribution Coefficient, logD

4.073

Water Solubility, LogSw

-4.23

Polar Surface Area

70.679

Acid Dissociation Constant (pKa)

17.29

Base Dissociation Constant (pKb)

-1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

F019-3331 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with F019-3331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F019-3331?
Check Price and Availability of F019-3331, 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 F019-3331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F019-3331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F019-3331
  • 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 F019-3331 available by request