Y021-1871 Screening compound: 3-[(4-bromobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine

Y021-1871 Screening compound: 3-[(4-bromobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
Y021-1871 Screening compound: 3-[(4-bromobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound Y021-1871
3-[(4-bromobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine

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

Y021-1871

Molecular Formula

C9H9BrN4S (C9 H9 BrN4 S)

Compound Name

3-[(4-bromobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine

IUPAC name

3-{[(4-bromophenyl)methyl]sulfanyl}-1H-124-triazol-5-amine

SMILES

Nc1nc(SCc(cc2)ccc2Br)n[nH]1

InChI

InChI=1S/C9H9BrN4S/c10-7-3-1-6(2-4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)

InChI Key

VTPKRPQOMFJIMJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01304901

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

285.17

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.311

Distribution Coefficient, logD

2.307

Water Solubility, LogSw

-2.46

Polar Surface Area

53.212

Acid Dissociation Constant (pKa)

9.66

Base Dissociation Constant (pKb)

4.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.11

Y021-1871 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Crystallographic and 19F NMR fragment-libraries (624 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Targets:
  • Proteases
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with Y021-1871 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y021-1871?
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What is the minimum amount of Y021-1871 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y021-1871
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y021-1871
  • 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 Y021-1871 available by request