3996-0040 Screening compound: 1-(3,4-dihydroxyphenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

3996-0040 Screening compound: 1-(3,4-dihydroxyphenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
3996-0040 Screening compound: 1-(3,4-dihydroxyphenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3996-0040
1-(3,4-dihydroxyphenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-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

3996-0040

Molecular Formula

C12H13N3O3S (C12 H13 N3 O3 S)

Compound Name

1-(3,4-dihydroxyphenyl)-2-[(5-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

IUPAC name

1-(34-dihydroxyphenyl)-2-[(5-ethyl-4H-124-triazol-3-yl)sulfanyl]ethan-1-one

SMILES

CCc([nH]1)nnc1SCC(c(cc1)cc(O)c1O)=O

InChI

InChI=1S/C12H13N3O3S/c1-2-11-13-12(15-14-11)19-6-10(18)7-3-4-8(16)9(17)5-7/h3-5,16-17H,2,6H2,1H3,(H,13,14,15)

InChI Key

KBWTYCORKFRCIH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02366301

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

279.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.059

Distribution Coefficient, logD

0.720

Water Solubility, LogSw

-2.19

Polar Surface Area

80.079

Acid Dissociation Constant (pKa)

7.33

Base Dissociation Constant (pKb)

4.61

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

3996-0040 in Drug Discovery

Included in Screening Libraries

Human Phosphatases Annotated Library (206 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 3996-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3996-0040?
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What is the minimum amount of 3996-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3996-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3996-0040
  • 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 3996-0040 available by request