P047-0442 Screening compound: 2-[3-oxo-6-(thiomorpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetonitrile

P047-0442 Screening compound: 2-[3-oxo-6-(thiomorpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetonitrile
P047-0442 Screening compound: 2-[3-oxo-6-(thiomorpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound P047-0442
2-[3-oxo-6-(thiomorpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetonitrile

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

P047-0442

Molecular Formula

C12H13N5O3S2 (C12 H13 N5 O3 S2)

Compound Name

2-[3-oxo-6-(thiomorpholine-4-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetonitrile

IUPAC name

2-[3-oxo-6-(thiomorpholine-4-sulfonyl)-2H3H-[124]triazolo[43-a]pyridin-2-yl]acetonitrile

SMILES

N#CCN1N=C(C=CC(S(N2CCSCC2)(=O)=O)=C2)N2C1=O

InChI

InChI=1S/C12H13N5O3S2/c13-3-4-17-12(18)16-9-10(1-2-11(16)14-17)22(19,20)15-5-7-21-8-6-15/h1-2,9H,4-8H2

InChI Key

SFMJIGNPDKGARK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27560691

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.4

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.169

Distribution Coefficient, logD

-0.169

Water Solubility, LogSw

-1.12

Polar Surface Area

82.252

Acid Dissociation Constant (pKa)

19.24

Base Dissociation Constant (pKb)

3.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

P047-0442 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 P047-0442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P047-0442?
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What is the minimum amount of P047-0442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P047-0442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P047-0442
  • 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 P047-0442 available by request