J041-0062 Screening compound: 2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}-N-phenylpropanamide

J041-0062 Screening compound: 2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}-N-phenylpropanamide
J041-0062 Screening compound: 2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}-N-phenylpropanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J041-0062
2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}-N-phenylpropanamide

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

J041-0062

Molecular Formula

C21H21N5O3S (C21 H21 N5 O3 S)

Compound Name

2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}-N-phenylpropanamide

IUPAC name

2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-45-dihydro-124-triazin-3-yl]sulfanyl}-N-phenylpropanamide

SMILES

CC(C(Nc1ccccc1)=O)SC(N1)=NN=C(c(cccc2C)c2NC(C)=O)C1=O

InChI

InChI=1S/C21H21N5O3S/c1-12-8-7-11-16(17(12)22-14(3)27)18-20(29)24-21(26-25-18)30-13(2)19(28)23-15-9-5-4-6-10-15/h4-11,13H,1-3H3,(H,22,27)(H,23,28)(H,24,26,29)/t13-/m0/s1

InChI Key

WPCSLNOQYYKHGR-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD27221715

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.5

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.205

Distribution Coefficient, logD

2.193

Water Solubility, LogSw

-2.92

Polar Surface Area

90.025

Acid Dissociation Constant (pKa)

8.93

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

References: we are preparing a list of scientific research reports with J041-0062 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J041-0062?
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What is the minimum amount of J041-0062 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J041-0062
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J041-0062
  • 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 J041-0062 available by request