8013-0404 Screening compound: N~5~-benzyl-N~5~-ethyl-1H-1,2,4-triazole-5-sulfonamide

8013-0404 Screening compound: N~5~-benzyl-N~5~-ethyl-1H-1,2,4-triazole-5-sulfonamide
8013-0404 Screening compound: N~5~-benzyl-N~5~-ethyl-1H-1,2,4-triazole-5-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0404
N~5~-benzyl-N~5~-ethyl-1H-1,2,4-triazole-5-sulfonamide

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

8013-0404

Molecular Formula

C11H14N4O2S (C11 H14 N4 O2 S)

Compound Name

N~5~-benzyl-N~5~-ethyl-1H-1,2,4-triazole-5-sulfonamide

IUPAC name

N-benzyl-N-ethyl-1H-124-triazole-5-sulfonamide

SMILES

CCN(Cc1ccccc1)S(c1ncn[nH]1)(=O)=O

InChI

InChI=1S/C11H14N4O2S/c1-2-15(8-10-6-4-3-5-7-10)18(16,17)11-12-9-13-14-11/h3-7,9H,2,8H2,1H3,(H,12,13,14)

InChI Key

ASYJROQEUAGGFP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408483

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

266.32

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.115

Distribution Coefficient, logD

-1.320

Water Solubility, LogSw

-2.31

Polar Surface Area

66.591

Acid Dissociation Constant (pKa)

4.97

Base Dissociation Constant (pKb)

-3.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.27

8013-0404 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiparasite Library (23996 compounds)

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

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-0404 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0404?
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What is the minimum amount of 8013-0404 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0404
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0404
  • 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 8013-0404 available by request