C592-3025 Screening compound: ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]acetate

C592-3025 Screening compound: ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]acetate
C592-3025 Screening compound: ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-3025
ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]acetate

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

C592-3025

Molecular Formula

C21H22F3N5O3S (C21 H22 F3 N5 O3 S)

Compound Name

ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]acetate

IUPAC name

ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]-4H-124-triazol-3-yl}sulfanyl)acetamido]acetate

SMILES

CCOC(CNC(CSc1nnc(Cc2cccn2C)n1-c1cc(C(F)(F)F)ccc1)=O)=O

InChI

InChI=1S/C21H22F3N5O3S/c1-3-32-19(31)12-25-18(30)13-33-20-27-26-17(11-15-8-5-9-28(15)2)29(20)16-7-4-6-14(10-16)21(22,23)24/h4-10H,3,11-13H2,1-2H3,(H,25,30)

InChI Key

PRCRADAEPDQVMR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05903225

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.164

Distribution Coefficient, logD

3.164

Water Solubility, LogSw

-3.40

Polar Surface Area

73.488

Acid Dissociation Constant (pKa)

14.17

Base Dissociation Constant (pKb)

4.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C592-3025 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C592-3025 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-3025?
Check Price and Availability of C592-3025, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C592-3025 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-3025
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-3025
  • 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 C592-3025 available by request