D419-0459 Screening compound: 2-{[5-(2-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(pyridin-3-yl)acetamide

D419-0459 Screening compound: 2-{[5-(2-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(pyridin-3-yl)acetamide
D419-0459 Screening compound: 2-{[5-(2-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(pyridin-3-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D419-0459
2-{[5-(2-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(pyridin-3-yl)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

D419-0459

Molecular Formula

C21H16ClN5OS (C21 H16 ClN5 OS)

Compound Name

2-{[5-(2-chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(pyridin-3-yl)acetamide

IUPAC name

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

SMILES

O=C(CSc1nnc(-c(cccc2)c2Cl)n1-c1ccccc1)Nc1cnccc1

InChI

InChI=1S/C21H16ClN5OS/c22-18-11-5-4-10-17(18)20-25-26-21(27(20)16-8-2-1-3-9-16)29-14-19(28)24-15-7-6-12-23-13-15/h1-13H,14H2,(H,24,28)

InChI Key

GNBCYZWVGVOXKG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14827827

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.91

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.821

Distribution Coefficient, logD

3.821

Water Solubility, LogSw

-4.36

Polar Surface Area

57.380

Acid Dissociation Constant (pKa)

12.48

Base Dissociation Constant (pKb)

4.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

D419-0459 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D419-0459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D419-0459?
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What is the minimum amount of D419-0459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D419-0459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D419-0459
  • 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 D419-0459 available by request