8018-0243 Screening compound: ethyl 3-{[(2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]methyl}-4-methylbenzoate

8018-0243 Screening compound: ethyl 3-{[(2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]methyl}-4-methylbenzoate
8018-0243 Screening compound: ethyl 3-{[(2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]methyl}-4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8018-0243
ethyl 3-{[(2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]methyl}-4-methylbenzoate

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

8018-0243

Molecular Formula

C27H25ClN4O3S (C27 H25 ClN4 O3 S)

Compound Name

ethyl 3-{[(2-{[5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]methyl}-4-methylbenzoate

IUPAC name

ethyl 3-[(2-{[5-(4-chlorophenyl)-4-phenyl-4H-124-triazol-3-yl]sulfanyl}acetamido)methyl]-4-methylbenzoate

SMILES

CCOC(c1cc(CNC(CSc2nnc(-c(cc3)ccc3Cl)n2-c2ccccc2)=O)c(C)cc1)=O

InChI

InChI=1S/C27H25ClN4O3S/c1-3-35-26(34)20-10-9-18(2)21(15-20)16-29-24(33)17-36-27-31-30-25(19-11-13-22(28)14-12-19)32(27)23-7-5-4-6-8-23/h4-15H,3,16-17H2,1-2H3,(H,29,33)

InChI Key

PNJSIXGZQBZSNQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07021973

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.04

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.534

Distribution Coefficient, logD

6.534

Water Solubility, LogSw

-6.20

Polar Surface Area

69.938

Acid Dissociation Constant (pKa)

12.68

Base Dissociation Constant (pKb)

1.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.52

References: we are preparing a list of scientific research reports with 8018-0243 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8018-0243?
Check Price and Availability of 8018-0243, 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 8018-0243 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8018-0243
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8018-0243
  • 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 8018-0243 available by request