6026-0078 Screening compound: 4-benzyl-5-{[2-(prop-2-en-1-yl)phenoxy]methyl}-4H-1,2,4-triazole-3-thiol

6026-0078 Screening compound: 4-benzyl-5-{[2-(prop-2-en-1-yl)phenoxy]methyl}-4H-1,2,4-triazole-3-thiol
6026-0078 Screening compound: 4-benzyl-5-{[2-(prop-2-en-1-yl)phenoxy]methyl}-4H-1,2,4-triazole-3-thiol alternative view

Chemical Structure Depiction of ChemDiv screening compound 6026-0078
4-benzyl-5-{[2-(prop-2-en-1-yl)phenoxy]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

6026-0078

Molecular Formula

C19H19N3OS (C19 H19 N3 OS)

Compound Name

4-benzyl-5-{[2-(prop-2-en-1-yl)phenoxy]methyl}-4H-1,2,4-triazole-3-thiol

IUPAC name

4-benzyl-5-{[2-(prop-2-en-1-yl)phenoxy]methyl}-4H-124-triazole-3-thiol

SMILES

C=CCc(cccc1)c1OCc(n1Cc2ccccc2)nnc1S

InChI

InChI=1S/C19H19N3OS/c1-2-8-16-11-6-7-12-17(16)23-14-18-20-21-19(24)22(18)13-15-9-4-3-5-10-15/h2-7,9-12H,1,8,13-14H2,(H,21,24)

InChI Key

QXWFTXQVVVWWJB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03665099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.45

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.955

Distribution Coefficient, logD

3.531

Water Solubility, LogSw

-4.27

Polar Surface Area

31.276

Acid Dissociation Constant (pKa)

7.18

Base Dissociation Constant (pKb)

2.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

6026-0078 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 6026-0078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6026-0078?
Check Price and Availability of 6026-0078, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 6026-0078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6026-0078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6026-0078
  • 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 6026-0078 available by request