5742-0468 Screening compound: 4-(2,4-dimethylphenyl)-5-[(thiophen-2-yl)methyl]-4H-1,2,4-triazole-3-thiol

5742-0468 Screening compound: 4-(2,4-dimethylphenyl)-5-[(thiophen-2-yl)methyl]-4H-1,2,4-triazole-3-thiol
5742-0468 Screening compound: 4-(2,4-dimethylphenyl)-5-[(thiophen-2-yl)methyl]-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 5742-0468
4-(2,4-dimethylphenyl)-5-[(thiophen-2-yl)methyl]-4H-1,2,4-triazole-3-thiol

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

5742-0468

Molecular Formula

C15H15N3S2 (C15 H15 N3 S2)

Compound Name

4-(2,4-dimethylphenyl)-5-[(thiophen-2-yl)methyl]-4H-1,2,4-triazole-3-thiol

IUPAC name

4-(24-dimethylphenyl)-5-[(thiophen-2-yl)methyl]-4H-124-triazole-3-thiol

SMILES

Cc(cc1)cc(C)c1-n1c(S)nnc1Cc1cccs1

InChI

InChI=1S/C15H15N3S2/c1-10-5-6-13(11(2)8-10)18-14(16-17-15(18)19)9-12-4-3-7-20-12/h3-8H,9H2,1-2H3,(H,17,19)

InChI Key

AFRSFEXFOGGVHN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03488771

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

301.44

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

3.629

Distribution Coefficient, logD

1.422

Water Solubility, LogSw

-3.91

Polar Surface Area

25.151

Acid Dissociation Constant (pKa)

5.20

Base Dissociation Constant (pKb)

5.21

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

5742-0468 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 5742-0468 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5742-0468?
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What is the minimum amount of 5742-0468 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5742-0468
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5742-0468
  • 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 5742-0468 available by request