8020-2489 Screening compound: 2-[(4-chlorophenyl)methyl]-5-{[(4-methoxyphenyl)amino]methyl}-2,3-dihydro-1H-1,2,4-triazol-3-one

8020-2489 Screening compound: 2-[(4-chlorophenyl)methyl]-5-{[(4-methoxyphenyl)amino]methyl}-2,3-dihydro-1H-1,2,4-triazol-3-one
8020-2489 Screening compound: 2-[(4-chlorophenyl)methyl]-5-{[(4-methoxyphenyl)amino]methyl}-2,3-dihydro-1H-1,2,4-triazol-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-2489
2-[(4-chlorophenyl)methyl]-5-{[(4-methoxyphenyl)amino]methyl}-2,3-dihydro-1H-1,2,4-triazol-3-one

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

8020-2489

Molecular Formula

C17H17ClN4O2 (C17 H17 ClN4 O2)

Compound Name

2-[(4-chlorophenyl)methyl]-5-{[(4-methoxyphenyl)amino]methyl}-2,3-dihydro-1H-1,2,4-triazol-3-one

IUPAC name

2-[(4-chlorophenyl)methyl]-5-{[(4-methoxyphenyl)amino]methyl}-23-dihydro-1H-124-triazol-3-one

SMILES

COc(cc1)ccc1NCC(NN1Cc(cc2)ccc2Cl)=NC1=O

InChI

InChI=1S/C17H17ClN4O2/c1-24-15-8-6-14(7-9-15)19-10-16-20-17(23)22(21-16)11-12-2-4-13(18)5-3-12/h2-9,19H,10-11H2,1H3,(H,20,21,23)

InChI Key

ZUGQSCRGPBEDQM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD16626711

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.8

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.177

Distribution Coefficient, logD

3.177

Water Solubility, LogSw

-3.55

Polar Surface Area

58.683

Acid Dissociation Constant (pKa)

8.17

Base Dissociation Constant (pKb)

6.05

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.60

8020-2489 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Digestive system
  • Cardiovascular
Agro:
  • Agro
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 8020-2489 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-2489?
Check Price and Availability of 8020-2489, 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 8020-2489 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-2489
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-2489
  • 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 8020-2489 available by request