C433-0318 Screening compound: 5-phenyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione

C433-0318 Screening compound: 5-phenyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H,3aH,4H,5H,6H,6aH-pyrrolo[3,4-d][1,2,3]triazole-4,6-dione
C433-0318 Screening compound: 5-phenyl-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 C433-0318
5-phenyl-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

C433-0318

Molecular Formula

C18H13F3N4O2 (C18 H13 F3 N4 O2)

Compound Name

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

SMILES

O=C(C1N(Cc2cccc(C(F)(F)F)c2)N=NC1C1=O)N1c1ccccc1

InChI

InChI=1S/C18H13F3N4O2/c19-18(20,21)12-6-4-5-11(9-12)10-24-15-14(22-23-24)16(26)25(17(15)27)13-7-2-1-3-8-13/h1-9,14-15H,10H2

InChI Key

AOQZRHGGDXHOPS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14757233

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.32

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.294

Distribution Coefficient, logD

2.294

Water Solubility, LogSw

-2.77

Polar Surface Area

57.373

Acid Dissociation Constant (pKa)

10.79

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.20

C433-0318 in Drug Discovery

Included in Screening Libraries

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

Cysteine Proteases Inhibitors Library (7839 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Cardiovascular
  • Skin
  • Metabolic
  • Endocrine
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C433-0318 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C433-0318?
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What is the minimum amount of C433-0318 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C433-0318
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C433-0318
  • 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 C433-0318 available by request