8017-8531 Screening compound: 2-{[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

8017-8531 Screening compound: 2-{[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
8017-8531 Screening compound: 2-{[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-8531
2-{[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}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

8017-8531

Molecular Formula

C24H27N5O2S (C24 H27 N5 O2 S)

Compound Name

2-{[4-ethyl-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

IUPAC name

2-{[4-ethyl-5-(4-methylphenyl)-4H-124-triazol-3-yl]sulfanyl}-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

SMILES

CCn1c(SCC(NCc(cc2)ccc2N(CCC2)C2=O)=O)nnc1-c1ccc(C)cc1

InChI

InChI=1S/C24H27N5O2S/c1-3-28-23(19-10-6-17(2)7-11-19)26-27-24(28)32-16-21(30)25-15-18-8-12-20(13-9-18)29-14-4-5-22(29)31/h6-13H,3-5,14-16H2,1-2H3,(H,25,30)

InChI Key

GCOHKKIWUKJLLS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06618730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.721

Distribution Coefficient, logD

3.721

Water Solubility, LogSw

-3.77

Polar Surface Area

65.253

Acid Dissociation Constant (pKa)

14.16

Base Dissociation Constant (pKb)

2.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

8017-8531 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8017-8531 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-8531?
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What is the minimum amount of 8017-8531 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-8531
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-8531
  • 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 8017-8531 available by request