C592-3819 Screening compound: 2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C592-3819 Screening compound: 2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
C592-3819 Screening compound: 2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3819
2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]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

C592-3819

Molecular Formula

C22H21F3N4OS2 (C22 H21 F3 N4 OS2)

Compound Name

2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

SMILES

Cc(cc1)ccc1SCc(n1CC=C)nnc1SCC(Nc1cc(C(F)(F)F)ccc1)=O

InChI

InChI=1S/C22H21F3N4OS2/c1-3-11-29-19(13-31-18-9-7-15(2)8-10-18)27-28-21(29)32-14-20(30)26-17-6-4-5-16(12-17)22(23,24)25/h3-10,12H,1,11,13-14H2,2H3,(H,26,30)

InChI Key

AHAMNRVGRRKZQN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04426921

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.587

Distribution Coefficient, logD

5.587

Water Solubility, LogSw

-5.50

Polar Surface Area

48.345

Acid Dissociation Constant (pKa)

10.39

Base Dissociation Constant (pKb)

0.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

C592-3819 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C592-3819 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3819?
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What is the minimum amount of C592-3819 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3819
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3819
  • 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 C592-3819 available by request