K822-0069 Screening compound: 3-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazole

K822-0069 Screening compound: 3-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazole
K822-0069 Screening compound: 3-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound K822-0069
3-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazole

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

K822-0069

Molecular Formula

C16H13FN4O2S (C16 H13 FN4 O2 S)

Compound Name

3-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(3-nitrophenyl)-4H-1,2,4-triazole

IUPAC name

3-{[(2-fluorophenyl)methyl]sulfanyl}-4-methyl-5-(3-nitrophenyl)-4H-124-triazole

SMILES

Cn1c(SCc(cccc2)c2F)nnc1-c1cc([N+]([O-])=O)ccc1

InChI

InChI=1S/C16H13FN4O2S/c1-20-15(11-6-4-7-13(9-11)21(22)23)18-19-16(20)24-10-12-5-2-3-8-14(12)17/h2-9H,10H2,1H3

InChI Key

ATUKYTUUNSKGCR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02320351

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.37

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.048

Distribution Coefficient, logD

4.048

Water Solubility, LogSw

-4.15

Polar Surface Area

58.432

Acid Dissociation Constant (pKa)

21.90

Base Dissociation Constant (pKb)

2.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

K822-0069 in Drug Discovery

Included in Screening Libraries

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 K822-0069 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K822-0069?
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What is the minimum amount of K822-0069 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K822-0069
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K822-0069
  • 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 K822-0069 available by request