D727-0668 Screening compound: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3]thiazole

D727-0668 Screening compound: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3]thiazole
D727-0668 Screening compound: 3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3]thiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound D727-0668
3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3]thiazole

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

D727-0668

Molecular Formula

C19H14FN3O4S (C19 H14 FN3 O4 S)

Compound Name

3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3]thiazole

IUPAC name

3-[(2H-13-benzodioxol-5-yloxy)methyl]-6-[(4-fluorophenoxy)methyl]-[124]triazolo[34-b][13]thiazole

SMILES

Fc(cc1)ccc1OCc(s1)cn2c1nnc2COc(cc1)cc2c1OCO2

InChI

InChI=1S/C19H14FN3O4S/c20-12-1-3-13(4-2-12)24-9-15-8-23-18(21-22-19(23)28-15)10-25-14-5-6-16-17(7-14)27-11-26-16/h1-8H,9-11H2

InChI Key

GTCSSKAXSRQURW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14280096

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.097

Distribution Coefficient, logD

3.097

Water Solubility, LogSw

-3.11

Polar Surface Area

55.513

Acid Dissociation Constant (pKa)

29.11

Base Dissociation Constant (pKb)

0.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

D727-0668 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with D727-0668 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D727-0668?
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What is the minimum amount of D727-0668 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D727-0668
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D727-0668
  • 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 D727-0668 available by request