3330-2942 Screening compound: 2-(2,4-dichlorophenoxy)-N-{[4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}acetamide

3330-2942 Screening compound: 2-(2,4-dichlorophenoxy)-N-{[4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}acetamide
3330-2942 Screening compound: 2-(2,4-dichlorophenoxy)-N-{[4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3330-2942
2-(2,4-dichlorophenoxy)-N-{[4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}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

3330-2942

Molecular Formula

C17H13Cl2FN4O2S (C17 H13 Cl2 FN4 O2 S)

Compound Name

2-(2,4-dichlorophenoxy)-N-{[4-(4-fluorophenyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}acetamide

IUPAC name

2-(24-dichlorophenoxy)-N-{[4-(4-fluorophenyl)-5-sulfanylidene-45-dihydro-1H-124-triazol-3-yl]methyl}acetamide

SMILES

O=C(COc(ccc(Cl)c1)c1Cl)NCC(N1c(cc2)ccc2F)=NNC1=S

InChI

InChI=1S/C17H13Cl2FN4O2S/c18-10-1-6-14(13(19)7-10)26-9-16(25)21-8-15-22-23-17(27)24(15)12-4-2-11(20)3-5-12/h1-7H,8-9H2,(H,21,25)(H,23,27)

InChI Key

ALRGVCVERRMYIU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04409990

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.29

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.543

Distribution Coefficient, logD

2.693

Water Solubility, LogSw

-3.84

Polar Surface Area

58.886

Acid Dissociation Constant (pKa)

6.62

Base Dissociation Constant (pKb)

4.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

3330-2942 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with 3330-2942 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3330-2942?
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What is the minimum amount of 3330-2942 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3330-2942
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3330-2942
  • 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 3330-2942 available by request