P047-0080 Screening compound: 2-[3-oxo-6-(piperidine-1-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetonitrile

P047-0080 Screening compound: 2-[3-oxo-6-(piperidine-1-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetonitrile
P047-0080 Screening compound: 2-[3-oxo-6-(piperidine-1-sulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound P047-0080
2-[3-oxo-6-(piperidine-1-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

P047-0080

Molecular Formula

C13H15N5O3S (C13 H15 N5 O3 S)

Compound Name

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

IUPAC name

2-[3-oxo-6-(piperidine-1-sulfonyl)-2H3H-[124]triazolo[43-a]pyridin-2-yl]acetonitrile

SMILES

N#CCN1N=C(C=CC(S(N2CCCCC2)(=O)=O)=C2)N2C1=O

InChI

InChI=1S/C13H15N5O3S/c14-6-9-18-13(19)17-10-11(4-5-12(17)15-18)22(20,21)16-7-2-1-3-8-16/h4-5,10H,1-3,7-9H2

InChI Key

BRIUTMFWXGFENF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27560617

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.36

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.235

Distribution Coefficient, logD

0.235

Water Solubility, LogSw

-1.40

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

46.20

P047-0080 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 P047-0080 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P047-0080?
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What is the minimum amount of P047-0080 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P047-0080
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P047-0080
  • 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 P047-0080 available by request