S727-2287 Screening compound: {1-[1-(2,5-difluorobenzoyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

S727-2287 Screening compound: {1-[1-(2,5-difluorobenzoyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol
S727-2287 Screening compound: {1-[1-(2,5-difluorobenzoyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S727-2287
{1-[1-(2,5-difluorobenzoyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

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

S727-2287

Molecular Formula

C13H12F2N4O2 (C13 H12 F2 N4 O2)

Compound Name

{1-[1-(2,5-difluorobenzoyl)azetidin-3-yl]-1H-1,2,3-triazol-4-yl}methanol

IUPAC name

{1-[1-(25-difluorobenzoyl)azetidin-3-yl]-1H-123-triazol-4-yl}methanol

SMILES

OCc1cn(C(C2)CN2C(c(cc(cc2)F)c2F)=O)nn1

InChI

InChI=1S/C13H12F2N4O2/c14-8-1-2-12(15)11(3-8)13(21)18-5-10(6-18)19-4-9(7-20)16-17-19/h1-4,10,20H,5-7H2

InChI Key

WWRXSVNKVSURSF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31972064

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

294.26

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.321

Distribution Coefficient, logD

0.321

Water Solubility, LogSw

-1.89

Polar Surface Area

60.701

Acid Dissociation Constant (pKa)

15.35

Base Dissociation Constant (pKb)

3.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.77

S727-2287 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with S727-2287 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S727-2287?
Check Price and Availability of S727-2287, 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 S727-2287 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S727-2287
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S727-2287
  • 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 S727-2287 available by request