8012-4519 Screening compound: 4-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid

8012-4519 Screening compound: 4-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid
8012-4519 Screening compound: 4-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4519
4-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid

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

8012-4519

Molecular Formula

C22H17N3O2S (C22 H17 N3 O2 S)

Compound Name

4-{[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoic acid

IUPAC name

4-{[(45-diphenyl-4H-124-triazol-3-yl)sulfanyl]methyl}benzoic acid

SMILES

OC(c1ccc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1)=O

InChI

InChI=1S/C22H17N3O2S/c26-21(27)18-13-11-16(12-14-18)15-28-22-24-23-20(17-7-3-1-4-8-17)25(22)19-9-5-2-6-10-19/h1-14H,15H2,(H,26,27)

InChI Key

DOHGOFAURHEKQT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01204122

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.734

Distribution Coefficient, logD

1.762

Water Solubility, LogSw

-4.60

Polar Surface Area

53.121

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

1.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

8012-4519 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antifungal Library (16415 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Agro:
  • Agro
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8012-4519 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4519?
Check Price and Availability of 8012-4519, 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 8012-4519 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4519
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4519
  • 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 8012-4519 available by request