J041-0017 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetamide

J041-0017 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetamide
J041-0017 Screening compound: N-(2H-1,3-benzodioxol-5-yl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J041-0017
N-(2H-1,3-benzodioxol-5-yl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetamide

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

J041-0017

Molecular Formula

C21H19N5O5S (C21 H19 N5 O5 S)

Compound Name

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

IUPAC name

N-(2H-13-benzodioxol-5-yl)-2-{[6-(2-acetamido-3-methylphenyl)-5-oxo-45-dihydro-124-triazin-3-yl]sulfanyl}acetamide

SMILES

CC(Nc(c(C)ccc1)c1C(C(N1)=O)=NN=C1SCC(Nc(cc1)cc2c1OCO2)=O)=O

InChI

InChI=1S/C21H19N5O5S/c1-11-4-3-5-14(18(11)22-12(2)27)19-20(29)24-21(26-25-19)32-9-17(28)23-13-6-7-15-16(8-13)31-10-30-15/h3-8H,9-10H2,1-2H3,(H,22,27)(H,23,28)(H,24,26,29)

InChI Key

CUBVECROUFPKLI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221685

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.677

Distribution Coefficient, logD

1.643

Water Solubility, LogSw

-2.72

Polar Surface Area

106.927

Acid Dissociation Constant (pKa)

8.49

Base Dissociation Constant (pKb)

2.53

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

J041-0017 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with J041-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J041-0017?
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What is the minimum amount of J041-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J041-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J041-0017
  • 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 J041-0017 available by request