J047-0018 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one

J047-0018 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one
J047-0018 Screening compound: 2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound J047-0018
2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one

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

J047-0018

Molecular Formula

C17H18N4O2S (C17 H18 N4 O2 S)

Compound Name

2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one

IUPAC name

2-{[5-(1-benzofuran-2-yl)-4-methyl-4H-124-triazol-3-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one

SMILES

Cn1c(SCC(N2CCCC2)=O)nnc1-c1cc(cccc2)c2o1

InChI

InChI=1S/C17H18N4O2S/c1-20-16(14-10-12-6-2-3-7-13(12)23-14)18-19-17(20)24-11-15(22)21-8-4-5-9-21/h2-3,6-7,10H,4-5,8-9,11H2,1H3

InChI Key

WJMZURLTOCNHRN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09476199

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

342.42

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.895

Distribution Coefficient, logD

2.895

Water Solubility, LogSw

-3.39

Polar Surface Area

50.102

Acid Dissociation Constant (pKa)

20.23

Base Dissociation Constant (pKb)

0.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

J047-0018 in Drug Discovery

Included in Screening Libraries

Protein Kinases Inhibitors Library (36801 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with J047-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J047-0018?
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What is the minimum amount of J047-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J047-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J047-0018
  • 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 J047-0018 available by request