8016-3117 Screening compound: 3-[({5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzonitrile

8016-3117 Screening compound: 3-[({5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzonitrile
8016-3117 Screening compound: 3-[({5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-3117
3-[({5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]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

8016-3117

Molecular Formula

C24H20N4OS (C24 H20 N4 OS)

Compound Name

3-[({5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]benzonitrile

IUPAC name

3-[({5-[2-(2-hydroxyphenyl)ethyl]-4-phenyl-4H-124-triazol-3-yl}sulfanyl)methyl]benzonitrile

SMILES

N#Cc1cccc(CSc2nnc(CCc(cccc3)c3O)n2-c2ccccc2)c1

InChI

InChI=1S/C24H20N4OS/c25-16-18-7-6-8-19(15-18)17-30-24-27-26-23(28(24)21-10-2-1-3-11-21)14-13-20-9-4-5-12-22(20)29/h1-12,15,29H,13-14,17H2

InChI Key

BXWAOVCBBPOSTP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05855430

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.516

Distribution Coefficient, logD

4.515

Water Solubility, LogSw

-4.02

Polar Surface Area

59.293

Acid Dissociation Constant (pKa)

10.25

Base Dissociation Constant (pKb)

4.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8016-3117 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with 8016-3117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-3117?
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What is the minimum amount of 8016-3117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-3117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-3117
  • 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 8016-3117 available by request