8015-6197 Screening compound: methyl 4,5-dimethoxy-2-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

8015-6197 Screening compound: methyl 4,5-dimethoxy-2-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
8015-6197 Screening compound: methyl 4,5-dimethoxy-2-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-6197
methyl 4,5-dimethoxy-2-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

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

8015-6197

Molecular Formula

C20H21N5O5S (C20 H21 N5 O5 S)

Compound Name

methyl 4,5-dimethoxy-2-(2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

methyl 45-dimethoxy-2-(2-{[4-methyl-5-(pyridin-3-yl)-4H-124-triazol-3-yl]sulfanyl}acetamido)benzoate

SMILES

Cn1c(SCC(Nc(cc(c(OC)c2)OC)c2C(OC)=O)=O)nnc1-c1cnccc1

InChI

InChI=1S/C20H21N5O5S/c1-25-18(12-6-5-7-21-10-12)23-24-20(25)31-11-17(26)22-14-9-16(29-3)15(28-2)8-13(14)19(27)30-4/h5-10H,11H2,1-4H3,(H,22,26)

InChI Key

IOZXDQSOOFGOKJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05257163

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.134

Distribution Coefficient, logD

0.883

Water Solubility, LogSw

-1.98

Polar Surface Area

93.455

Acid Dissociation Constant (pKa)

7.59

Base Dissociation Constant (pKb)

6.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

8015-6197 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 8015-6197 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-6197?
Check Price and Availability of 8015-6197, 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 8015-6197 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-6197
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-6197
  • 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 8015-6197 available by request