6529-0272 Screening compound: 5-(benzylsulfanyl)-1-(3,4-dimethoxybenzoyl)-3-(furan-2-yl)-1H-1,2,4-triazole

6529-0272 Screening compound: 5-(benzylsulfanyl)-1-(3,4-dimethoxybenzoyl)-3-(furan-2-yl)-1H-1,2,4-triazole
6529-0272 Screening compound: 5-(benzylsulfanyl)-1-(3,4-dimethoxybenzoyl)-3-(furan-2-yl)-1H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 6529-0272
5-(benzylsulfanyl)-1-(3,4-dimethoxybenzoyl)-3-(furan-2-yl)-1H-1,2,4-triazole

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

6529-0272

Molecular Formula

C22H19N3O4S (C22 H19 N3 O4 S)

Compound Name

5-(benzylsulfanyl)-1-(3,4-dimethoxybenzoyl)-3-(furan-2-yl)-1H-1,2,4-triazole

IUPAC name

5-(benzylsulfanyl)-1-(34-dimethoxybenzoyl)-3-(furan-2-yl)-1H-124-triazole

SMILES

COc(ccc(C(n1nc(-c2ccco2)nc1SCc1ccccc1)=O)c1)c1OC

InChI

InChI=1S/C22H19N3O4S/c1-27-17-11-10-16(13-19(17)28-2)21(26)25-22(30-14-15-7-4-3-5-8-15)23-20(24-25)18-9-6-12-29-18/h3-13H,14H2,1-2H3

InChI Key

DKMUVRACUBBZIK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04216897

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.698

Distribution Coefficient, logD

3.698

Water Solubility, LogSw

-4.02

Polar Surface Area

61.235

Acid Dissociation Constant (pKa)

24.40

Base Dissociation Constant (pKb)

-3.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

6529-0272 in Drug Discovery

Included in Screening Libraries

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

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 6529-0272 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6529-0272?
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What is the minimum amount of 6529-0272 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6529-0272
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6529-0272
  • 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 6529-0272 available by request