C244-0096 Screening compound: ethyl 2-[(4-benzyl-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

C244-0096 Screening compound: ethyl 2-[(4-benzyl-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate
C244-0096 Screening compound: ethyl 2-[(4-benzyl-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C244-0096
ethyl 2-[(4-benzyl-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]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

C244-0096

Molecular Formula

C21H21FN4O3S (C21 H21 FN4 O3 S)

Compound Name

ethyl 2-[(4-benzyl-5-{[(2-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]acetate

IUPAC name

ethyl 2-[(4-benzyl-5-{[(2-fluorophenyl)formamido]methyl}-4H-124-triazol-3-yl)sulfanyl]acetate

SMILES

CCOC(CSc1nnc(CNC(c(cccc2)c2F)=O)n1Cc1ccccc1)=O

InChI

InChI=1S/C21H21FN4O3S/c1-2-29-19(27)14-30-21-25-24-18(26(21)13-15-8-4-3-5-9-15)12-23-20(28)16-10-6-7-11-17(16)22/h3-11H,2,12-14H2,1H3,(H,23,28)

InChI Key

XKOIFZZLVAAZPZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04414688

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.292

Distribution Coefficient, logD

3.292

Water Solubility, LogSw

-3.71

Polar Surface Area

70.061

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

2.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

C244-0096 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with C244-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C244-0096?
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What is the minimum amount of C244-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C244-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C244-0096
  • 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 C244-0096 available by request