Y500-8604 Screening compound: 4-{[(E)-1-(2-chloro-6-fluorophenyl)methylidene]amino}-5-(difluoromethyl)-4H-1,2,4-triazol-3-ylhydrosulfide

Y500-8604 Screening compound: 4-{[(E)-1-(2-chloro-6-fluorophenyl)methylidene]amino}-5-(difluoromethyl)-4H-1,2,4-triazol-3-ylhydrosulfide
Y500-8604 Screening compound: 4-{[(E)-1-(2-chloro-6-fluorophenyl)methylidene]amino}-5-(difluoromethyl)-4H-1,2,4-triazol-3-ylhydrosulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y500-8604
4-{[(E)-1-(2-chloro-6-fluorophenyl)methylidene]amino}-5-(difluoromethyl)-4H-1,2,4-triazol-3-ylhydrosulfide

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

Y500-8604

Molecular Formula

C10H6ClF3N4S (C10 H6 ClF3 N4 S)

Compound Name

4-{[(E)-1-(2-chloro-6-fluorophenyl)methylidene]amino}-5-(difluoromethyl)-4H-1,2,4-triazol-3-ylhydrosulfide

IUPAC name

4-[(E)-[(2-chloro-6-fluorophenyl)methylidene]amino]-5-(difluoromethyl)-4H-124-triazole-3-thiol

SMILES

FC(c(n1/N=C/c(c(F)ccc2)c2Cl)nnc1S)F

InChI

InChI=1S/C10H6ClF3N4S/c11-6-2-1-3-7(12)5(6)4-15-18-9(8(13)14)16-17-10(18)19/h1-4,8H,(H,17,19)

InChI Key

ILYYTVUGBNXYSH-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

306.7

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.038

Distribution Coefficient, logD

1.292

Water Solubility, LogSw

-2.43

Polar Surface Area

34.350

Acid Dissociation Constant (pKa)

6.74

Base Dissociation Constant (pKb)

3.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

10.00

Y500-8604 in Drug Discovery

Included in Screening Libraries

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

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with Y500-8604 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y500-8604?
Check Price and Availability of Y500-8604, 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 Y500-8604 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y500-8604
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y500-8604
  • 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 Y500-8604 available by request