6529-0264 Screening compound: 1-[5-(benzylsulfanyl)-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl]butan-1-one

6529-0264 Screening compound: 1-[5-(benzylsulfanyl)-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl]butan-1-one
6529-0264 Screening compound: 1-[5-(benzylsulfanyl)-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl]butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6529-0264
1-[5-(benzylsulfanyl)-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl]butan-1-one

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

6529-0264

Molecular Formula

C17H17N3O2S (C17 H17 N3 O2 S)

Compound Name

1-[5-(benzylsulfanyl)-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl]butan-1-one

IUPAC name

1-[5-(benzylsulfanyl)-3-(furan-2-yl)-1H-124-triazol-1-yl]butan-1-one

SMILES

CCCC(n1nc(-c2ccco2)nc1SCc1ccccc1)=O

InChI

InChI=1S/C17H17N3O2S/c1-2-7-15(21)20-17(23-12-13-8-4-3-5-9-13)18-16(19-20)14-10-6-11-22-14/h3-6,8-11H,2,7,12H2,1H3

InChI Key

IYDMCAIHPVAOCX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04320682

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.41

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.797

Distribution Coefficient, logD

3.797

Water Solubility, LogSw

-3.80

Polar Surface Area

45.718

Acid Dissociation Constant (pKa)

15.86

Base Dissociation Constant (pKb)

-2.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

6529-0264 in Drug Discovery

Included in Screening Libraries

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

Human Proteases Annotated Library (2868 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6529-0264 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6529-0264?
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What is the minimum amount of 6529-0264 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6529-0264
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6529-0264
  • 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 6529-0264 available by request