8014-0391 Screening compound: 2-({5-[(3-chloroanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N~1~-(3-methoxyphenyl)acetamide

8014-0391 Screening compound: 2-({5-[(3-chloroanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N~1~-(3-methoxyphenyl)acetamide
8014-0391 Screening compound: 2-({5-[(3-chloroanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N~1~-(3-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8014-0391
2-({5-[(3-chloroanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N~1~-(3-methoxyphenyl)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

8014-0391

Molecular Formula

C24H22ClN5O2S (C24 H22 ClN5 O2 S)

Compound Name

2-({5-[(3-chloroanilino)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-N~1~-(3-methoxyphenyl)acetamide

IUPAC name

2-[(5-{[(3-chlorophenyl)amino]methyl}-4-phenyl-4H-124-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide

SMILES

COc1cccc(NC(CSc2nnc(CNc3cccc(Cl)c3)n2-c2ccccc2)=O)c1

InChI

InChI=1S/C24H22ClN5O2S/c1-32-21-12-6-9-19(14-21)27-23(31)16-33-24-29-28-22(30(24)20-10-3-2-4-11-20)15-26-18-8-5-7-17(25)13-18/h2-14,26H,15-16H2,1H3,(H,27,31)

InChI Key

OMUAGGSIUYCTNV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03460589

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.99

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.777

Distribution Coefficient, logD

4.777

Water Solubility, LogSw

-4.82

Polar Surface Area

66.888

Acid Dissociation Constant (pKa)

11.91

Base Dissociation Constant (pKb)

2.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

References: we are preparing a list of scientific research reports with 8014-0391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8014-0391?
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What is the minimum amount of 8014-0391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8014-0391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8014-0391
  • 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 8014-0391 available by request