2002-0004 Screening compound: 3-(4-methoxyphenyl)-4,5-diphenyl-4H-1,2,4-triazole

2002-0004 Screening compound: 3-(4-methoxyphenyl)-4,5-diphenyl-4H-1,2,4-triazole
2002-0004 Screening compound: 3-(4-methoxyphenyl)-4,5-diphenyl-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 2002-0004
3-(4-methoxyphenyl)-4,5-diphenyl-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

2002-0004

Molecular Formula

C21H17N3O (C21 H17 N3 O)

Compound Name

3-(4-methoxyphenyl)-4,5-diphenyl-4H-1,2,4-triazole

IUPAC name

3-(4-methoxyphenyl)-45-diphenyl-4H-124-triazole

SMILES

COc(cc1)ccc1-c1nnc(-c2ccccc2)n1-c1ccccc1

InChI

InChI=1S/C21H17N3O/c1-25-19-14-12-17(13-15-19)21-23-22-20(16-8-4-2-5-9-16)24(21)18-10-6-3-7-11-18/h2-15H,1H3

InChI Key

BWYPAJBVVMWWRH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01470558

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.39

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.779

Distribution Coefficient, logD

4.779

Water Solubility, LogSw

-4.67

Polar Surface Area

31.674

Acid Dissociation Constant (pKa)

33.29

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

2002-0004 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

GABA Library (7115 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Eye
Targets:
  • Kinases
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 2002-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2002-0004?
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What is the minimum amount of 2002-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2002-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2002-0004
  • 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 2002-0004 available by request