4896-2801 Screening compound: (4Z)-4-[({4-bromo-2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-6-yl]phenyl}amino)methylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

4896-2801 Screening compound: (4Z)-4-[({4-bromo-2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-6-yl]phenyl}amino)methylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
4896-2801 Screening compound: (4Z)-4-[({4-bromo-2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-6-yl]phenyl}amino)methylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-2801
(4Z)-4-[({4-bromo-2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-6-yl]phenyl}amino)methylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

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

4896-2801

Molecular Formula

C21H17BrN6O2S (C21 H17 BrN6 O2 S)

Compound Name

(4Z)-4-[({4-bromo-2-[5-hydroxy-3-(methylsulfanyl)-1,2,4-triazin-6-yl]phenyl}amino)methylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

IUPAC name

(4Z)-4-[({4-bromo-2-[5-hydroxy-3-(methylsulfanyl)-124-triazin-6-yl]phenyl}amino)methylidene]-3-methyl-1-phenyl-45-dihydro-1H-pyrazol-5-one

SMILES

CC(/C(/C1=O)=C/Nc(ccc(Br)c2)c2-c(c(O)n2)nnc2SC)=NN1c1ccccc1

InChI

InChI=1S/C21H17BrN6O2S/c1-12-16(20(30)28(27-12)14-6-4-3-5-7-14)11-23-17-9-8-13(22)10-15(17)18-19(29)24-21(31-2)26-25-18/h3-11,23H,1-2H3,(H,24,26,29)

InChI Key

RJBJDIJUTRXQBQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02182600

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.520

Distribution Coefficient, logD

2.914

Water Solubility, LogSw

-3.80

Polar Surface Area

84.370

Acid Dissociation Constant (pKa)

6.92

Base Dissociation Constant (pKb)

4.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

4896-2801 in Drug Discovery

Included in Screening Libraries

Antibacterial Compounds Library (13827 compounds)

New Agro Library (44492 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 4896-2801 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-2801?
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What is the minimum amount of 4896-2801 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-2801
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-2801
  • 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 4896-2801 available by request