V004-3431 Screening compound: 2-(3-benzyl-5-{[2-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-4-yl)phenyl methyl ether

V004-3431 Screening compound: 2-(3-benzyl-5-{[2-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-4-yl)phenyl methyl ether
V004-3431 Screening compound: 2-(3-benzyl-5-{[2-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-4-yl)phenyl methyl ether alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-3431
2-(3-benzyl-5-{[2-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-4-yl)phenyl methyl ether

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

V004-3431

Molecular Formula

C24H20F3N3OS (C24 H20 F3 N3 OS)

Compound Name

2-(3-benzyl-5-{[2-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-4-yl)phenyl methyl ether

IUPAC name

3-benzyl-4-(2-methoxyphenyl)-5-({[2-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-124-triazole

SMILES

COc(cccc1)c1-n1c(SCc2c(C(F)(F)F)cccc2)nnc1Cc1ccccc1

InChI

InChI=1S/C24H20F3N3OS/c1-31-21-14-8-7-13-20(21)30-22(15-17-9-3-2-4-10-17)28-29-23(30)32-16-18-11-5-6-12-19(18)24(25,26)27/h2-14H,15-16H2,1H3

InChI Key

JQHRAQSDQDILHT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19772276

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

455.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.718

Distribution Coefficient, logD

5.717

Water Solubility, LogSw

-5.62

Polar Surface Area

33.018

Acid Dissociation Constant (pKa)

24.16

Base Dissociation Constant (pKb)

3.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

V004-3431 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with V004-3431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-3431?
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What is the minimum amount of V004-3431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-3431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-3431
  • 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 V004-3431 available by request