C433-0453 Screening compound: 5-(4-ethoxyphenyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

C433-0453 Screening compound: 5-(4-ethoxyphenyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione
C433-0453 Screening compound: 5-(4-ethoxyphenyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound C433-0453
5-(4-ethoxyphenyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

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

C433-0453

Molecular Formula

C20H17F3N4O3 (C20 H17 F3 N4 O3)

Compound Name

5-(4-ethoxyphenyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

IUPAC name

5-(4-ethoxyphenyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H3aH4H5H6H6aH-pyrrolo[34-d][123]triazole-46-dione

SMILES

CCOc(cc1)ccc1N(C(C1N(Cc2cccc(C(F)(F)F)c2)N=NC11)=O)C1=O

InChI

InChI=1S/C20H17F3N4O3/c1-2-30-15-8-6-14(7-9-15)27-18(28)16-17(19(27)29)26(25-24-16)11-12-4-3-5-13(10-12)20(21,22)23/h3-10,16-17H,2,11H2,1H3

InChI Key

SLMWVSVUBSLSDP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757261

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.784

Distribution Coefficient, logD

2.784

Water Solubility, LogSw

-3.18

Polar Surface Area

64.496

Acid Dissociation Constant (pKa)

10.79

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.00

C433-0453 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Cysteine Proteases Inhibitors Library (7839 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Proteases
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C433-0453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C433-0453?
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What is the minimum amount of C433-0453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C433-0453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C433-0453
  • 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 C433-0453 available by request