6218-0012 Screening compound: methyl 2-{2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate

6218-0012 Screening compound: methyl 2-{2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate
6218-0012 Screening compound: methyl 2-{2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 6218-0012
methyl 2-{2-[(5-methyl-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

6218-0012

Molecular Formula

C13H14N4O3S (C13 H14 N4 O3 S)

Compound Name

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

IUPAC name

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

SMILES

Cc([nH]1)nnc1SCC(Nc(cccc1)c1C(OC)=O)=O

InChI

InChI=1S/C13H14N4O3S/c1-8-14-13(17-16-8)21-7-11(18)15-10-6-4-3-5-9(10)12(19)20-2/h3-6H,7H2,1-2H3,(H,15,18)(H,14,16,17)

InChI Key

WBOSKLYAPWRNEL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02243728

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

306.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.814

Distribution Coefficient, logD

0.395

Water Solubility, LogSw

-2.33

Polar Surface Area

75.984

Acid Dissociation Constant (pKa)

8.74

Base Dissociation Constant (pKb)

4.29

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

6218-0012 in Drug Discovery

Included in Screening Libraries

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 6218-0012 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6218-0012?
Check Price and Availability of 6218-0012, 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 6218-0012 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6218-0012
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6218-0012
  • 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 6218-0012 available by request