G856-7858 Screening compound: 2-{[5-(4-chlorophenyl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-nitrophenyl)acetamide

G856-7858 Screening compound: 2-{[5-(4-chlorophenyl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-nitrophenyl)acetamide
G856-7858 Screening compound: 2-{[5-(4-chlorophenyl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-nitrophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound G856-7858
2-{[5-(4-chlorophenyl)-4-(1H-pyrrol-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-nitrophenyl)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

G856-7858

Molecular Formula

C20H15ClN6O3S (C20 H15 ClN6 O3 S)

Compound Name

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

IUPAC name

2-{[5-(4-chlorophenyl)-4-(1H-pyrrol-1-yl)-4H-124-triazol-3-yl]sulfanyl}-N-(4-nitrophenyl)acetamide

SMILES

[O-][N+](c(cc1)ccc1NC(CSc1nnc(-c(cc2)ccc2Cl)n1-n1cccc1)=O)=O

InChI

InChI=1S/C20H15ClN6O3S/c21-15-5-3-14(4-6-15)19-23-24-20(26(19)25-11-1-2-12-25)31-13-18(28)22-16-7-9-17(10-8-16)27(29)30/h1-12H,13H2,(H,22,28)

InChI Key

XZJQZVHSABILLF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06748185

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.9

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.481

Distribution Coefficient, logD

4.480

Water Solubility, LogSw

-4.85

Polar Surface Area

90.677

Acid Dissociation Constant (pKa)

9.87

Base Dissociation Constant (pKb)

2.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.00

G856-7858 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 G856-7858 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G856-7858?
Check Price and Availability of G856-7858, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of G856-7858 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G856-7858
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G856-7858
  • 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 G856-7858 available by request