C663-0658 Screening compound: 2-{[4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

C663-0658 Screening compound: 2-{[4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
C663-0658 Screening compound: 2-{[4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C663-0658
2-{[4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

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

C663-0658

Molecular Formula

C21H23N3O2S (C21 H23 N3 O2 S)

Compound Name

2-{[4-benzyl-5-(4-tert-butylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

IUPAC name

2-{[4-benzyl-5-(4-tert-butylphenyl)-4H-124-triazol-3-yl]sulfanyl}acetic acid

SMILES

CC(C)(C)c(cc1)ccc1-c(n1Cc2ccccc2)nnc1SCC(O)=O

InChI

InChI=1S/C21H23N3O2S/c1-21(2,3)17-11-9-16(10-12-17)19-22-23-20(27-14-18(25)26)24(19)13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,25,26)

InChI Key

MDLFAZNLYNAUND-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04426478

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.877

Distribution Coefficient, logD

1.585

Water Solubility, LogSw

-4.44

Polar Surface Area

52.625

Acid Dissociation Constant (pKa)

4.11

Base Dissociation Constant (pKb)

1.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

C663-0658 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C663-0658 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C663-0658?
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What is the minimum amount of C663-0658 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C663-0658
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C663-0658
  • 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 C663-0658 available by request