8016-0865 Screening compound: 4-({(E)-1-[3,4-bis(benzyloxy)phenyl]methylidene}amino)-5-ethyl-4H-1,2,4-triazol-3-ylhydrosulfide

8016-0865 Screening compound: 4-({(E)-1-[3,4-bis(benzyloxy)phenyl]methylidene}amino)-5-ethyl-4H-1,2,4-triazol-3-ylhydrosulfide
8016-0865 Screening compound: 4-({(E)-1-[3,4-bis(benzyloxy)phenyl]methylidene}amino)-5-ethyl-4H-1,2,4-triazol-3-ylhydrosulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0865
4-({(E)-1-[3,4-bis(benzyloxy)phenyl]methylidene}amino)-5-ethyl-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

8016-0865

Molecular Formula

C25H24N4O2S (C25 H24 N4 O2 S)

Compound Name

4-({(E)-1-[3,4-bis(benzyloxy)phenyl]methylidene}amino)-5-ethyl-4H-1,2,4-triazol-3-ylhydrosulfide

IUPAC name

4-[(E)-{[34-bis(benzyloxy)phenyl]methylidene}amino]-5-ethyl-4H-124-triazole-3-thiol

SMILES

CCc(n1/N=C/c(cc2)cc(OCc3ccccc3)c2OCc2ccccc2)nnc1S

InChI

InChI=1S/C25H24N4O2S/c1-2-24-27-28-25(32)29(24)26-16-21-13-14-22(30-17-19-9-5-3-6-10-19)23(15-21)31-18-20-11-7-4-8-12-20/h3-16H,2,17-18H2,1H3,(H,28,32)

InChI Key

NJQGLEMIZLJEQA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03962004

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.295

Distribution Coefficient, logD

3.549

Water Solubility, LogSw

-4.58

Polar Surface Area

49.955

Acid Dissociation Constant (pKa)

6.74

Base Dissociation Constant (pKb)

5.23

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

8016-0865 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 8016-0865 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0865?
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What is the minimum amount of 8016-0865 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0865
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0865
  • 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 8016-0865 available by request