8008-4545 Screening compound: 5-(phenoxymethyl)-4-phenyl-2-({4-[3-(trifluoromethyl)phenyl]piperazino}methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

8008-4545 Screening compound: 5-(phenoxymethyl)-4-phenyl-2-({4-[3-(trifluoromethyl)phenyl]piperazino}methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
8008-4545 Screening compound: 5-(phenoxymethyl)-4-phenyl-2-({4-[3-(trifluoromethyl)phenyl]piperazino}methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-4545
5-(phenoxymethyl)-4-phenyl-2-({4-[3-(trifluoromethyl)phenyl]piperazino}methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

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

8008-4545

Molecular Formula

C27H26F3N5OS (C27 H26 F3 N5 OS)

Compound Name

5-(phenoxymethyl)-4-phenyl-2-({4-[3-(trifluoromethyl)phenyl]piperazino}methyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

IUPAC name

3-(phenoxymethyl)-4-phenyl-1-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)-45-dihydro-1H-124-triazole-5-thione

SMILES

FC(c1cccc(N2CCN(CN(C3=S)N=C(COc4ccccc4)N3c3ccccc3)CC2)c1)(F)F

InChI

InChI=1S/C27H26F3N5OS/c28-27(29,30)21-8-7-11-23(18-21)33-16-14-32(15-17-33)20-34-26(37)35(22-9-3-1-4-10-22)25(31-34)19-36-24-12-5-2-6-13-24/h1-13,18H,14-17,19-20H2

InChI Key

JAFLLZSWXQRZLN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01304917

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

525.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.185

Distribution Coefficient, logD

4.584

Water Solubility, LogSw

-5.54

Polar Surface Area

34.268

Acid Dissociation Constant (pKa)

22.33

Base Dissociation Constant (pKb)

7.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.93

8008-4545 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 8008-4545 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-4545?
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What is the minimum amount of 8008-4545 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-4545
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-4545
  • 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 8008-4545 available by request