K822-0090 Screening compound: 4-BENZYL-3-(METHYLSULFANYL)-5-(3-NITROPHENYL)-4H-1,2,4-TRIAZOLE

K822-0090 Screening compound: 4-BENZYL-3-(METHYLSULFANYL)-5-(3-NITROPHENYL)-4H-1,2,4-TRIAZOLE
K822-0090 Screening compound: 4-BENZYL-3-(METHYLSULFANYL)-5-(3-NITROPHENYL)-4H-1,2,4-TRIAZOLE alternative view

Chemical Structure Depiction of ChemDiv screening compound K822-0090
4-BENZYL-3-(METHYLSULFANYL)-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

K822-0090

Molecular Formula

C16H14N4O2S (C16 H14 N4 O2 S)

Compound Name

4-BENZYL-3-(METHYLSULFANYL)-5-(3-NITROPHENYL)-4H-1,2,4-TRIAZOLE

IUPAC name

n/a

SMILES

CSc1nnc(-c2cc([N+]([O-])=O)ccc2)n1Cc1ccccc1

InChI

InChI=1S/C16H14N4O2S/c1-23-16-18-17-15(13-8-5-9-14(10-13)20(21)22)19(16)11-12-6-3-2-4-7-12/h2-10H,11H2,1H3

InChI Key

VQIOEFALXCJUHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02938985

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

326.38

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

4.056

Distribution Coefficient, logD

4.056

Water Solubility, LogSw

-4.23

Polar Surface Area

57.622

Acid Dissociation Constant (pKa)

18.02

Base Dissociation Constant (pKb)

1.78

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.00

K822-0090 in Drug Discovery

Included in Screening Libraries

Antiparasite Library (23996 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with K822-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K822-0090?
Check Price and Availability of K822-0090, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K822-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K822-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K822-0090
  • 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 K822-0090 available by request