S794-0187 Screening compound: 2-{[4-(1,3-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}benzonitrile

S794-0187 Screening compound: 2-{[4-(1,3-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}benzonitrile
S794-0187 Screening compound: 2-{[4-(1,3-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S794-0187
2-{[4-(1,3-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}benzonitrile

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

S794-0187

Molecular Formula

C17H21N5O (C17 H21 N5 O)

Compound Name

2-{[4-(1,3-dimethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)piperidin-1-yl]methyl}benzonitrile

IUPAC name

2-{[4-(13-dimethyl-5-oxo-45-dihydro-1H-124-triazol-4-yl)piperidin-1-yl]methyl}benzonitrile

SMILES

CC(N1C2CCN(Cc(cccc3)c3C#N)CC2)=NN(C)C1=O

InChI

InChI=1S/C17H21N5O/c1-13-19-20(2)17(23)22(13)16-7-9-21(10-8-16)12-15-6-4-3-5-14(15)11-18/h3-6,16H,7-10,12H2,1-2H3

InChI Key

AIPDTYJRIXORQM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31993659

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.092

Distribution Coefficient, logD

1.805

Water Solubility, LogSw

-2.73

Polar Surface Area

50.951

Acid Dissociation Constant (pKa)

24.32

Base Dissociation Constant (pKb)

7.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.06

S794-0187 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S794-0187 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S794-0187?
Check Price and Availability of S794-0187, 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 S794-0187 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S794-0187
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S794-0187
  • 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 S794-0187 available by request