V013-9682 Screening compound: methyl 5-[({5-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]furan-2-carboxylate

V013-9682 Screening compound: methyl 5-[({5-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]furan-2-carboxylate
V013-9682 Screening compound: methyl 5-[({5-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]furan-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound V013-9682
methyl 5-[({5-benzyl-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)methyl]furan-2-carboxylate

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

V013-9682

Molecular Formula

C23H18F3N3O3S (C23 H18 F3 N3 O3 S)

Compound Name

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

IUPAC name

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

SMILES

COC(c1ccc(CSc2nnc(Cc3ccccc3)n2-c2cc(C(F)(F)F)ccc2)o1)=O

InChI

InChI=1S/C23H18F3N3O3S/c1-31-21(30)19-11-10-18(32-19)14-33-22-28-27-20(12-15-6-3-2-4-7-15)29(22)17-9-5-8-16(13-17)23(24,25)26/h2-11,13H,12,14H2,1H3

InChI Key

DMPNXJHMSSQYBF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19844125

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

473.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.306

Distribution Coefficient, logD

5.306

Water Solubility, LogSw

-5.49

Polar Surface Area

54.704

Acid Dissociation Constant (pKa)

27.47

Base Dissociation Constant (pKb)

2.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

V013-9682 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antibacterial Compounds Library (13827 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with V013-9682 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V013-9682?
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What is the minimum amount of V013-9682 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V013-9682
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V013-9682
  • 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 V013-9682 available by request