8010-4697 Screening compound: 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol

8010-4697 Screening compound: 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
8010-4697 Screening compound: 4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-4697
4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol

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

8010-4697

Molecular Formula

C17H17N3S (C17 H17 N3 S)

Compound Name

4-benzyl-5-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol

IUPAC name

4-benzyl-5-(2-phenylethyl)-4H-124-triazole-3-thiol

SMILES

Sc1nnc(CCc2ccccc2)n1Cc1ccccc1

InChI

InChI=1S/C17H17N3S/c21-17-19-18-16(12-11-14-7-3-1-4-8-14)20(17)13-15-9-5-2-6-10-15/h1-10H,11-13H2,(H,19,21)

InChI Key

LFXOIUDSACXIBV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02018928

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

295.41

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.669

Distribution Coefficient, logD

2.861

Water Solubility, LogSw

-3.93

Polar Surface Area

23.691

Acid Dissociation Constant (pKa)

6.67

Base Dissociation Constant (pKb)

3.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

8010-4697 in Drug Discovery

Included in Screening Libraries

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

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8010-4697 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8010-4697?
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What is the minimum amount of 8010-4697 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-4697
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-4697
  • 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 8010-4697 available by request