8013-0839 Screening compound: 3-{[(2-chlorophenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazole

8013-0839 Screening compound: 3-{[(2-chlorophenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazole
8013-0839 Screening compound: 3-{[(2-chlorophenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0839
3-{[(2-chlorophenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazole

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

8013-0839

Molecular Formula

C15H12ClN3S (C15 H12 ClN3 S)

Compound Name

3-{[(2-chlorophenyl)methyl]sulfanyl}-4-phenyl-4H-1,2,4-triazole

IUPAC name

3-{[(2-chlorophenyl)methyl]sulfanyl}-4-phenyl-4H-124-triazole

SMILES

Clc1c(CSc2nncn2-c2ccccc2)cccc1

InChI

InChI=1S/C15H12ClN3S/c16-14-9-5-4-6-12(14)10-20-15-18-17-11-19(15)13-7-2-1-3-8-13/h1-9,11H,10H2

InChI Key

PNYQMFOCAQMDLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408817

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

301.8

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.969

Distribution Coefficient, logD

3.969

Water Solubility, LogSw

-4.18

Polar Surface Area

25.364

Acid Dissociation Constant (pKa)

24.52

Base Dissociation Constant (pKb)

4.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

6.70

8013-0839 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-0839 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0839?
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What is the minimum amount of 8013-0839 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0839
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0839
  • 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 8013-0839 available by request