C592-2730 Screening compound: N-(4-fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

C592-2730 Screening compound: N-(4-fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
C592-2730 Screening compound: N-(4-fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-2730
N-(4-fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

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

C592-2730

Molecular Formula

C22H20FN5OS (C22 H20 FN5 OS)

Compound Name

N-(4-fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-(4-fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-phenyl-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

Cn1c(Cc(n2-c3ccccc3)nnc2SCC(Nc(cc2)ccc2F)=O)ccc1

InChI

InChI=1S/C22H20FN5OS/c1-27-13-5-8-19(27)14-20-25-26-22(28(20)18-6-3-2-4-7-18)30-15-21(29)24-17-11-9-16(23)10-12-17/h2-13H,14-15H2,1H3,(H,24,29)

InChI Key

VSEMRRRAKYAWKO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05902970

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.743

Distribution Coefficient, logD

3.743

Water Solubility, LogSw

-4.00

Polar Surface Area

51.736

Acid Dissociation Constant (pKa)

11.09

Base Dissociation Constant (pKb)

3.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

C592-2730 in Drug Discovery

Included in Screening Libraries

Immunological Library (6760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C592-2730 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-2730?
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What is the minimum amount of C592-2730 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-2730
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-2730
  • 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 C592-2730 available by request