Y502-4802 Screening compound: methyl 5-{[4-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenoxy]methyl}-2-furoate

Y502-4802 Screening compound: methyl 5-{[4-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenoxy]methyl}-2-furoate
Y502-4802 Screening compound: methyl 5-{[4-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenoxy]methyl}-2-furoate alternative view

Chemical Structure Depiction of ChemDiv screening compound Y502-4802
methyl 5-{[4-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenoxy]methyl}-2-furoate

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

Y502-4802

Molecular Formula

C17H13F3N4O4S (C17 H13 F3 N4 O4 S)

Compound Name

methyl 5-{[4-({[3-sulfanyl-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]imino}methyl)phenoxy]methyl}-2-furoate

IUPAC name

methyl 5-({4-[(E)-{[3-sulfanyl-5-(trifluoromethyl)-4H-124-triazol-4-yl]imino}methyl]phenoxy}methyl)furan-2-carboxylate

SMILES

COC(c1ccc(COc2ccc(/C=N/n3c(S)nnc3C(F)(F)F)cc2)o1)=O

InChI

InChI=1S/C17H13F3N4O4S/c1-26-14(25)13-7-6-12(28-13)9-27-11-4-2-10(3-5-11)8-21-24-15(17(18,19)20)22-23-16(24)29/h2-8H,9H2,1H3,(H,23,29)

InChI Key

JMRONUCMZLRVHF-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.38

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.764

Distribution Coefficient, logD

2.018

Water Solubility, LogSw

-2.91

Polar Surface Area

70.593

Acid Dissociation Constant (pKa)

6.74

Base Dissociation Constant (pKb)

4.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.65

Y502-4802 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with Y502-4802 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y502-4802?
Check Price and Availability of Y502-4802, 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 Y502-4802 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y502-4802
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y502-4802
  • 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 Y502-4802 available by request