J039-0021 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

J039-0021 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
J039-0021 Screening compound: N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J039-0021
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-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

J039-0021

Molecular Formula

C22H19ClF3N5O3S (C22 H19 ClF3 N5 O3 S)

Compound Name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({4-methyl-5-[1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-({4-methyl-5-[1-(3-oxo-34-dihydro-2H-14-benzoxazin-4-yl)ethyl]-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

CC(c(n1C)nnc1SCC(Nc(cc(C(F)(F)F)cc1)c1Cl)=O)N1c(cccc2)c2OCC1=O

InChI

InChI=1S/C22H19ClF3N5O3S/c1-12(31-16-5-3-4-6-17(16)34-10-19(31)33)20-28-29-21(30(20)2)35-11-18(32)27-15-9-13(22(24,25)26)7-8-14(15)23/h3-9,12H,10-11H2,1-2H3,(H,27,32)/t12-/m0/s1

InChI Key

CSBSBQNZVRFMNA-LBPRGKRZSA-N

MDL Number (MFCD)

MFCD09476328

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.94

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.257

Distribution Coefficient, logD

3.225

Water Solubility, LogSw

-3.65

Polar Surface Area

70.945

Acid Dissociation Constant (pKa)

8.51

Base Dissociation Constant (pKb)

0.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

References: we are preparing a list of scientific research reports with J039-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J039-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0021
  • 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 J039-0021 available by request