3254-1968 Screening compound: 2-{2-[(E)-({2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}imino)methyl]phenoxy}acetic acid

3254-1968 Screening compound: 2-{2-[(E)-({2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}imino)methyl]phenoxy}acetic acid
3254-1968 Screening compound: 2-{2-[(E)-({2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}imino)methyl]phenoxy}acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 3254-1968
2-{2-[(E)-({2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}imino)methyl]phenoxy}acetic acid

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

3254-1968

Molecular Formula

C21H21N5O4S (C21 H21 N5 O4 S)

Compound Name

2-{2-[(E)-({2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}imino)methyl]phenoxy}acetic acid

IUPAC name

2-{2-[(E)-({2-[(4-ethyl-5-phenyl-4H-124-triazol-3-yl)sulfanyl]acetamido}imino)methyl]phenoxy}acetic acid

SMILES

CCn1c(SCC(N/N=C/c(cccc2)c2OCC(O)=O)=O)nnc1-c1ccccc1

InChI

InChI=1S/C21H21N5O4S/c1-2-26-20(15-8-4-3-5-9-15)24-25-21(26)31-14-18(27)23-22-12-16-10-6-7-11-17(16)30-13-19(28)29/h3-12H,2,13-14H2,1H3,(H,23,27)(H,28,29)

InChI Key

SOQAQDDTUAJQCH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02224468

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.5

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.436

Distribution Coefficient, logD

-0.801

Water Solubility, LogSw

-3.61

Polar Surface Area

95.309

Acid Dissociation Constant (pKa)

3.16

Base Dissociation Constant (pKb)

2.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

3254-1968 in Drug Discovery

Included in Screening Libraries

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with 3254-1968 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 3254-1968 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3254-1968
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3254-1968
  • 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 3254-1968 available by request