P596-0239 Screening compound: 4-[3-(1-ethyl-1H-1,2,3-benzotriazol-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

P596-0239 Screening compound: 4-[3-(1-ethyl-1H-1,2,3-benzotriazol-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
P596-0239 Screening compound: 4-[3-(1-ethyl-1H-1,2,3-benzotriazol-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound P596-0239
4-[3-(1-ethyl-1H-1,2,3-benzotriazol-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

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

P596-0239

Molecular Formula

C17H12N6O (C17 H12 N6 O)

Compound Name

4-[3-(1-ethyl-1H-1,2,3-benzotriazol-6-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

IUPAC name

4-[3-(1-ethyl-1H-123-benzotriazol-6-yl)-124-oxadiazol-5-yl]benzonitrile

SMILES

CCn1nnc(cc2)c1cc2-c1noc(-c(cc2)ccc2C#N)n1

InChI

InChI=1S/C17H12N6O/c1-2-23-15-9-13(7-8-14(15)20-22-23)16-19-17(24-21-16)12-5-3-11(10-18)4-6-12/h3-9H,2H2,1H3

InChI Key

AOCFXMSURZJQJZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27606034

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

316.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.328

Distribution Coefficient, logD

3.328

Water Solubility, LogSw

-3.39

Polar Surface Area

74.123

Acid Dissociation Constant (pKa)

25.42

Base Dissociation Constant (pKb)

2.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.76

P596-0239 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with P596-0239 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P596-0239?
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What is the minimum amount of P596-0239 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P596-0239
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P596-0239
  • 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 P596-0239 available by request