G856-6822 Screening compound: 3-{[(3-nitrophenyl)methyl]sulfanyl}-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

G856-6822 Screening compound: 3-{[(3-nitrophenyl)methyl]sulfanyl}-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
G856-6822 Screening compound: 3-{[(3-nitrophenyl)methyl]sulfanyl}-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G856-6822
3-{[(3-nitrophenyl)methyl]sulfanyl}-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

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

G856-6822

Molecular Formula

C18H13N5O3S (C18 H13 N5 O3 S)

Compound Name

3-{[(3-nitrophenyl)methyl]sulfanyl}-5-phenyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

IUPAC name

3-{[(3-nitrophenyl)methyl]sulfanyl}-5-phenyl-7H8H-[124]triazolo[43-a]pyrimidin-7-one

SMILES

[O-][N+](c1cccc(CSc2nnc(N3)n2C(c2ccccc2)=CC3=O)c1)=O

InChI

InChI=1S/C18H13N5O3S/c24-16-10-15(13-6-2-1-3-7-13)22-17(19-16)20-21-18(22)27-11-12-5-4-8-14(9-12)23(25)26/h1-10H,11H2,(H,19,20,24)

InChI Key

DDCAZUQKVURNDR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06714176

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.4

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.065

Distribution Coefficient, logD

3.059

Water Solubility, LogSw

-3.50

Polar Surface Area

85.216

Acid Dissociation Constant (pKa)

9.19

Base Dissociation Constant (pKb)

-3.64

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.60

G856-6822 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with G856-6822 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G856-6822?
Check Price and Availability of G856-6822, 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 G856-6822 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G856-6822
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G856-6822
  • 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 G856-6822 available by request