P596-0013 Screening compound: 1-methyl-6-{5-[(thiophen-2-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-1,2,3-benzotriazole

P596-0013 Screening compound: 1-methyl-6-{5-[(thiophen-2-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-1,2,3-benzotriazole
P596-0013 Screening compound: 1-methyl-6-{5-[(thiophen-2-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-1,2,3-benzotriazole alternative view

Chemical Structure Depiction of ChemDiv screening compound P596-0013
1-methyl-6-{5-[(thiophen-2-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-1,2,3-benzotriazole

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

P596-0013

Molecular Formula

C14H11N5OS (C14 H11 N5 OS)

Compound Name

1-methyl-6-{5-[(thiophen-2-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-1,2,3-benzotriazole

IUPAC name

1-methyl-6-{5-[(thiophen-2-yl)methyl]-124-oxadiazol-3-yl}-1H-123-benzotriazole

SMILES

Cn1nnc(cc2)c1cc2-c1noc(Cc2cccs2)n1

InChI

InChI=1S/C14H11N5OS/c1-19-12-7-9(4-5-11(12)16-18-19)14-15-13(20-17-14)8-10-3-2-6-21-10/h2-7H,8H2,1H3

InChI Key

OOSWRMPZFKEKJO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27605968

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

297.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.887

Distribution Coefficient, logD

2.887

Water Solubility, LogSw

-3.12

Polar Surface Area

58.312

Acid Dissociation Constant (pKa)

27.78

Base Dissociation Constant (pKb)

3.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.30

P596-0013 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with P596-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P596-0013?
Check Price and Availability of P596-0013, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of P596-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P596-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P596-0013
  • 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 P596-0013 available by request