8017-3794 Screening compound: 4-(3,3-dimethyl-5-thioxo-1,2,4-triazolan-1-yl)benzoic acid

8017-3794 Screening compound: 4-(3,3-dimethyl-5-thioxo-1,2,4-triazolan-1-yl)benzoic acid
8017-3794 Screening compound: 4-(3,3-dimethyl-5-thioxo-1,2,4-triazolan-1-yl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-3794
4-(3,3-dimethyl-5-thioxo-1,2,4-triazolan-1-yl)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

8017-3794

Molecular Formula

C11H13N3O2S (C11 H13 N3 O2 S)

Compound Name

4-(3,3-dimethyl-5-thioxo-1,2,4-triazolan-1-yl)benzoic acid

IUPAC name

4-(33-dimethyl-5-sulfanylidene-124-triazolidin-1-yl)benzoic acid

SMILES

CC(C)(NC1=S)NN1c(cc1)ccc1C(O)=O

InChI

InChI=1S/C11H13N3O2S/c1-11(2)12-10(17)14(13-11)8-5-3-7(4-6-8)9(15)16/h3-6,13H,1-2H3,(H,12,17)(H,15,16)

InChI Key

PWJHTQMMIMYKHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06016339

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

251.31

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.203

Distribution Coefficient, logD

-0.192

Water Solubility, LogSw

-2.83

Polar Surface Area

54.785

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

3.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.27

8017-3794 in Drug Discovery

Included in Screening Libraries

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8017-3794 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-3794?
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What is the minimum amount of 8017-3794 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-3794
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-3794
  • 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 8017-3794 available by request