8013-1990 Screening compound: 5-(4-chlorobenzyl)-4-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

8013-1990 Screening compound: 5-(4-chlorobenzyl)-4-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
8013-1990 Screening compound: 5-(4-chlorobenzyl)-4-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-1990
5-(4-chlorobenzyl)-4-(2-methylphenyl)-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

8013-1990

Molecular Formula

C16H14ClN3S (C16 H14 ClN3 S)

Compound Name

5-(4-chlorobenzyl)-4-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

IUPAC name

3-[(4-chlorophenyl)methyl]-4-(2-methylphenyl)-45-dihydro-1H-124-triazole-5-thione

SMILES

Cc(cccc1)c1N(C(Cc(cc1)ccc1Cl)=NN1)C1=S

InChI

InChI=1S/C16H14ClN3S/c1-11-4-2-3-5-14(11)20-15(18-19-16(20)21)10-12-6-8-13(17)9-7-12/h2-9H,10H2,1H3,(H,19,21)

InChI Key

SKKNQQQYZITNHY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03763638

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.83

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.463

Distribution Coefficient, logD

4.364

Water Solubility, LogSw

-4.59

Polar Surface Area

26.528

Acid Dissociation Constant (pKa)

8.02

Base Dissociation Constant (pKb)

5.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

References: we are preparing a list of scientific research reports with 8013-1990 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1990?
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What is the minimum amount of 8013-1990 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1990
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1990
  • 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 8013-1990 available by request