Y205-8562 Screening compound: 4-allyl-3-[(4-chlorobenzyl)sulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole

Y205-8562 Screening compound: 4-allyl-3-[(4-chlorobenzyl)sulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole
Y205-8562 Screening compound: 4-allyl-3-[(4-chlorobenzyl)sulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound Y205-8562
4-allyl-3-[(4-chlorobenzyl)sulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole

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

Y205-8562

Molecular Formula

C20H20ClN3S2 (C20 H20 ClN3 S2)

Compound Name

4-allyl-3-[(4-chlorobenzyl)sulfanyl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-4H-1,2,4-triazole

IUPAC name

3-{[(4-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-5-(4567-tetrahydro-1-benzothiophen-3-yl)-4H-124-triazole

SMILES

C=CCn1c(SCc(cc2)ccc2Cl)nnc1-c1csc2c1CCCC2

InChI

InChI=1S/C20H20ClN3S2/c1-2-11-24-19(17-13-25-18-6-4-3-5-16(17)18)22-23-20(24)26-12-14-7-9-15(21)10-8-14/h2,7-10,13H,1,3-6,11-12H2

InChI Key

JYBUVMGNDQDZTE-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.98

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.748

Distribution Coefficient, logD

5.748

Water Solubility, LogSw

-6.21

Polar Surface Area

25.158

Acid Dissociation Constant (pKa)

21.77

Base Dissociation Constant (pKb)

3.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

Y205-8562 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y205-8562 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y205-8562?
Check Price and Availability of Y205-8562, 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 Y205-8562 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y205-8562
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y205-8562
  • 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 Y205-8562 available by request