J039-0136 Screening compound: N-(3-fluorophenyl)-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

J039-0136 Screening compound: N-(3-fluorophenyl)-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
J039-0136 Screening compound: N-(3-fluorophenyl)-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 J039-0136
N-(3-fluorophenyl)-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

J039-0136

Molecular Formula

C21H20FN5O3S (C21 H20 FN5 O3 S)

Compound Name

N-(3-fluorophenyl)-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-(3-fluorophenyl)-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(Nc1cc(F)ccc1)=O)N1c(cccc2)c2OCC1=O

InChI

InChI=1S/C21H20FN5O3S/c1-13(27-16-8-3-4-9-17(16)30-11-19(27)29)20-24-25-21(26(20)2)31-12-18(28)23-15-7-5-6-14(22)10-15/h3-10,13H,11-12H2,1-2H3,(H,23,28)/t13-/m0/s1

InChI Key

ITUWXVZODFRTNN-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD09476323

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.186

Distribution Coefficient, logD

2.186

Water Solubility, LogSw

-2.94

Polar Surface Area

71.642

Acid Dissociation Constant (pKa)

10.92

Base Dissociation Constant (pKb)

0.15

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.80

References: we are preparing a list of scientific research reports with J039-0136 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of J039-0136 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J039-0136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J039-0136
  • 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 J039-0136 available by request