C592-0493 Screening compound: N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

C592-0493 Screening compound: N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
C592-0493 Screening compound: N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-0493
N-{[5-({[(2-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide

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

C592-0493

Molecular Formula

C25H22FN5O2S (C25 H22 FN5 O2 S)

Compound Name

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

IUPAC name

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

SMILES

Cc1cccc(C(NCc(n2-c3ccccc3)nnc2SCC(Nc(cccc2)c2F)=O)=O)c1

InChI

InChI=1S/C25H22FN5O2S/c1-17-8-7-9-18(14-17)24(33)27-15-22-29-30-25(31(22)19-10-3-2-4-11-19)34-16-23(32)28-21-13-6-5-12-20(21)26/h2-14H,15-16H2,1H3,(H,27,33)(H,28,32)

InChI Key

STQXCCIZUXOZAX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04403500

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.623

Distribution Coefficient, logD

3.623

Water Solubility, LogSw

-3.90

Polar Surface Area

72.825

Acid Dissociation Constant (pKa)

11.00

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.00

C592-0493 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C592-0493 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-0493?
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What is the minimum amount of C592-0493 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-0493
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-0493
  • 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 C592-0493 available by request