K822-0066 Screening compound: 3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole

K822-0066 Screening compound: 3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole
K822-0066 Screening compound: 3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound K822-0066
3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3-nitrophenyl)-4-(prop-2-en-1-yl)-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

K822-0066

Molecular Formula

C18H15BrN4O2S (C18 H15 BrN4 O2 S)

Compound Name

3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3-nitrophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole

IUPAC name

3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3-nitrophenyl)-4-(prop-2-en-1-yl)-4H-124-triazole

SMILES

C=CCn1c(SCc(cc2)ccc2Br)nnc1-c1cc([N+]([O-])=O)ccc1

InChI

InChI=1S/C18H15BrN4O2S/c1-2-10-22-17(14-4-3-5-16(11-14)23(24)25)20-21-18(22)26-12-13-6-8-15(19)9-7-13/h2-9,11H,1,10,12H2

InChI Key

FWHJWOGMXAQAPN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02938968

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.31

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.144

Distribution Coefficient, logD

5.144

Water Solubility, LogSw

-5.54

Polar Surface Area

57.601

Acid Dissociation Constant (pKa)

21.83

Base Dissociation Constant (pKb)

1.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.10

K822-0066 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with K822-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K822-0066?
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What is the minimum amount of K822-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K822-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K822-0066
  • 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 K822-0066 available by request